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1.  Diisopropyl 1-(4-meth­oxy­phen­yl)-2,6-dimethyl-4-(3-nitro­phen­yl)-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C28H32N2O7, the 1,4-dihydro­pyridine ring adopts a flattened boat conformation. The two benzene rings are approximately perpendicular to the dihydro­pyridine ring, forming dihedral angles of 84.29 (9) and 82.96 (9)° with the mean plane of the 1,4-dihydro­pyridine unit, whereas the ester groups are only slightly twisted relative to this plane, with dihedral angles of 10.6 (1) and 9.0 (1)°.
PMCID: PMC3247382  PMID: 22220000
2.  Diethyl 4-(2-meth­oxy­phen­yl)-2,6-di­methyl-1,4-di­hydro­pyridine-3,5-di­carboxyl­ate 
In the title compound, C20H25NO5, the di­hydro­pyridine ring adopts a flattened boat conformation. The meth­oxy­phenyl ring is almost perpendicular to the mean plane of the pyridine ring [dihedral angle = 88.42 (3)°]. The two carbonyl units adopt a synperiplanar conformation with respect to the double bonds in the di­hydro­pyridine ring. In the crystal, mol­ecules are connected by N—H⋯O hydrogen bonds into R 4 4(24) tetra­meric rings. A region of disordered electron density, located at the center of four adjacent mol­ecules, was treated with the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155]. It is probably the result of traces of the solvent of crystallization and was not taken into account during the structure refinement.
PMCID: PMC3648309  PMID: 23723929
3.  Diethyl 4-[2-(4-meth­oxy­phen­yl)-1H-pyrazol-3-yl]-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C23H27N3O5, the pyrazole ring is inclined at dihedral angles of 38.16 (6) and 80.80 (6)°, respectively, to the least-squares planes of the benzene and dihydro­pyridine rings. In the crystal, adjacent mol­ecules are linked via a pair of N—H⋯N hydrogen bonds, forming an inversion dimer. The dimers are stacked in a column along the a axis through N—H⋯O hydrogen bonds. Intra- and inter­molecular C—H⋯N and C—H⋯O hydrogen bonds are also observed.
PMCID: PMC3120286  PMID: 21754799
4.  Methyl 4-(4-meth­oxy­phen­yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate 
In the title compound, C19H21NO4, the dihydro­pyridine ring adopts a distorted screw-boat conformation. The fused cyclo­hexenone ring forms a slightly distorted envelope conformation. The dihedral angle between the mean planes of the benzene and heterocyclic rings is 86.1 (7)°. An intra­molecular C—H⋯O inter­action occurs. In the crystal, mol­ecules are linked by inter­molecular N—H⋯O hydrogen bonds, forming an infinite chain along the c axis.
PMCID: PMC3009142  PMID: 21588969
5.  Crystal structure of methyl 6-meth­oxy-11-(4-meth­oxy­phen­yl)-16-methyl-14-phenyl-8,12-dioxa-14,15-di­aza­tetra­cyclo­[,7.013,17]hepta­deca-2(7),3,5,13(17),15-penta­ene-10-carboxyl­ate 
In the title compound, the pyran and pyrone rings adopt slightly distorted half-chair and envelope conformations, respectively. In the crystal, C—H⋯O and π–π inter­actions connect the mol­ecules, forming double layers that stack along the c-axis direction.
In the title compound, C30H28N2O6, the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxyl­ate group as the flap. The pyrazole ring [maximum deviation = 0.002 (2) Å] forms a dihedral angle of 13.2 (1)° with the attached benzene ring. The near-planar atoms of the pyran ring and the pyrazole ring are close to coplanar, the dihedral angles between their mean planes being 6.4 (1)°. The dihedral angle between the pyrone ring and the benzene ring of the chromene unit is 10.7 (1)°. The mol­ecular conformation is stabilized by an intra­molecular C—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, C—H⋯O inter­actions generate supra­molecular chains propagating in [100] and these are connected into double layers that stack along the c-axis direction by weak π–π inter­actions between pyrazole rings [centroid–centroid distance = 3.801 (1) Å].
PMCID: PMC4186142  PMID: 25309159
crystal structure; conformation; crystal packing; chromene
6.  Methyl (2Z)-2-(2-fluoro-4-meth­oxy­benzyl­idene)-5-(4-meth­oxy­phen­yl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate 
The asymmetric unit of the title compound, C24H21FN2O5S, consists of two crystallographically independent mol­ecules. In each mol­ecule, the central dihydro­pyrimidine ring is significantly puckered and adopts a conformation which is best described as an inter­mediate between a boat and a screw boat. The least-squares planes of the dihydro­pyrimidine rings are almost coplanar with the fluoro-substituted benzene rings, making dihedral angles of 9.04 (7) and 6.68 (7)°, and almost perpendicular to the meth­oxy-substituted benzene rings with dihedral angles of 89.23 (7) and 88.30 (7)°. In the mol­ecular structure, S(6) ring motifs are formed by C—H⋯O and C—H⋯S hydrogen bonds. In the crystal, mol­ecules are linked into a three-dimensional network by inter­molecular C—H⋯O and C—H⋯F hydrogen bonds. The crystal structure is further stabilized by a C—H⋯π inter­action.
PMCID: PMC3212305  PMID: 22090962
7.  (2E)-1-(4-Bromo­phen­yl)-3-[3-(4-meth­oxy­phen­yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one 
The pyrazole ring in the title compound, C25H19BrN2O2, is almost planar (r.m.s. deviation = 0.003 Å) and forms dihedral angles of 7.56 (13) and 56.48 (13)° with the N- and C-bound benzene rings, respectively. The prop-2-en-1-one residue has an E conformation about the C=C double bond [1.328 (4) Å] and is almost coplanar with the pyrazole ring [C—C—C—C torsion angle = −174.4 (3)°]. A twist between the prop-2-en-1-one unit and the terminal benzene ring is evident [C—C—C—C torsion angle = −15.4 (4)°]. In the crystal, mol­ecules are consolidated into a three-dimensional architecture by C—H⋯O, C—H⋯π and π–π [centroid–centroid separation = 3.7597 (16) Å] inter­actions.
PMCID: PMC3770408  PMID: 24046693
8.  (E)-3-(4-Meth­oxy­phen­yl)-3-[3-(4-meth­oxy­phen­yl)-1H-pyrazol-1-yl]prop-2-enal 
In the title mol­ecule, C20H18N2O3, the pyrazole ring forms a dihedral angle of 2.2 (1)° with its meth­oxy­phenyl substituent and a dihedral angle of 67.2 (1)° with the benzene substituent on the propenal unit. In the crystal, mol­ecules are connected by weak C—H⋯O hydrogen bonds, forming R 2 2(26) and R 2 2(28) cyclic dimers that lie about crystallographic inversion centres. These dimers are further linked through C—H⋯O and C—H⋯N hydrogen bonds, forming C(8), C(9), C(10) and C(16) chain motifs. These primary motifs are further linked to form secondary C 2 2(15) chains and R 2 2(18) rings.
PMCID: PMC3629636  PMID: 23634123
9.  1-[3-(4-Chloro­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C18H17ClN2O2, the benzene rings form dihedral angles of 6.69 (6) and 74.88 (5)° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5)° with each other. In the crystal, mol­ecules are linked via bifurcated (C,C)–H⋯O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C—H⋯π inter­actions.
PMCID: PMC3343987  PMID: 22589896
10.  1-[3-(4-Chloro­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one 
In the title compound, C20H21ClN2O2, the benzene rings form dihedral angles of 6.35 (5) and 81.82 (5)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.145 Å). This latter ring adopts an envelope conformation with the CH grouping as the flap. The dihedral angle between the benzene rings is 75.63 (4)°. In the crystal, mol­ecules are linked by C—H⋯Cl and C—H⋯O hydrogen bonds into chains along [-201]. The crystal structure also features C—H⋯π inter­actions.
PMCID: PMC3343949  PMID: 22590030
11.  2-[3,5-Bis(4-meth­oxy­phen­yl)-4,5-di­hydro-1H-pyrazol-1-yl]-4,6-bis­(4-meth­oxy­phen­yl)pyrimidine 
In the title compound, C35H32N4O4, the pyrazole ring forms a dihedral angle of 15.04 (8)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.95 (8) and 1.86 (7)° with its adjacent meth­oxy-substituted benzene rings, whereas the equivalent angles are 80.24 (9) and 11.55 (9)° for the pyrazole ring and its adjacent benzene rings. The crystal packing features π–π inter­actions, the centroid–centroid distance between the pyrimidine and methoxyphenyl rings being 3.604 (1) Å. The pyrazole ring is nearly planar, with a maximum deviation of 0.020 (3) Å for the –CH2– carbon.
PMCID: PMC3414322  PMID: 22904855
12.  1,1′-[4-(2,4-Dichloro­phen­yl)-2,6-di­methyl-1,4-di­hydro­pyridine-3,5-di­yl]diethanone 
In the title compound, C17H17Cl2NO2, the central 1,4-dihydro­pyridine ring adopts a flattened-boat conformation. The ethanone substituents of the dihydro­pyridine ring at positions 3 and 5 have synperiplanar (cis) or anti­periplanar (trans) conformations with respect to the adjacent C=C bonds in the dihydro­pyridine ring. The 2,4-dichloro­phenyl ring is almost planar [r.m.s. deviation = 0.0045 (1) Å] and almost perpendicular [89.27 (3)°] to the mean plane of the dihydro­pyridine ring. In the crystal, an N—H⋯O hydrogen bond links mol­ecules into a zigzag chain along the ac diagonal. C—H⋯Cl contacts form centrosymmetric dimers and additional weak C—H⋯O contacts further consolidate the packing.
PMCID: PMC3051630  PMID: 21523057
13.  1-(2-Meth­oxy­phen­yl)-2-{[2-(2-meth­oxy­phen­yl)hydrazinyl­idene](nitro)­meth­yl}diazene 
In the title compound, C15H15N5O4, a nitro­formazan derivative, the formazan unit is essentially planar with an r.m.s. deviation of 0.0204 (6) Å and adopts a closed syn,s-cis configuration with an intra­molecular N—H⋯N hydrogen bond. The formazan plane makes dihedral angles of 4.32 (5) and 24.35 (5)° with the benzene rings. The dihedral angle between the formazan plane and the nitro group is 12.58 (8)°. In the crystal, C—H⋯O inter­actions connect the mol­ecules into an inversion dimer.
PMCID: PMC3295411  PMID: 22412522
14.  3-(4-Amino­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-di­hydro-1H-pyrazole-1-carbo­thio­amide 
In the mol­ecule of title pyrazoline derivative, C17H18N4OS, the pyrazole ring adopts an envelope conformation with the flap atom, which bears the meth­oxy­phenyl substituent, displaced by 0.0750 (12) Å from the plane through the other ring atoms. The two substituted benzene rings make a dihedral angle of 70.59 (6)°. The meth­oxy group is twisted slightly with respect to the attached benzene ring [Cmeth­yl—O—C—C torsion angle = −8.84 (15)°]. An intra­molecular N—H⋯N hydrogen bond occurs. In the crystal, the pyrazoline mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds into zigzag layers parallel to the bc plane and stacked along the a axis by π–π inter­actions with centroid–centroid distances of 3.4690 (7) and 3.5792 (7) Å. C—H⋯π inter­actions are also present.
PMCID: PMC3793732  PMID: 24109319
15.  5-(4-Meth­oxy­phen­yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title compound, C16H16N4OS, the dihedral angle between the pyridine and benzene rings is 81.08 (6)°. The pyrazole ring makes dihedral angles of 12.36 (7) and 87.96 (6)°, respectively, with the pyridine and benzene rings. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds and a weak C—H⋯S inter­action into a layer parallel to the ab plane. Weak C—H⋯π and π–π inter­actions [centroid–centroid distances = 3.7043 (9) and 3.8120 (7) Å] are also observed.
PMCID: PMC3239124  PMID: 22199972
16.  10a-Hy­droxy-9-(4-meth­oxy­phen­yl)-3,4,5,6,7,8a,9,10a-octa­hydro-1H-xanthene-1,8(2H)-dione 
In the title compound, C20H22O5, the tetra­hydro­pyran, cyclo­hexene and cyclo­hexane rings of the xanthene ring system adopt half-chair, half-boat and chair conformations, respectively. The mean plane of the four roughly planar atoms of the tetra­hydro­pyran ring (r.m.s. deviation = 0.111 Å) forms a dihedral angle of 82.91 (4)° with the meth­oxy­benzene group. In the crystal, mol­ecules are linked via O—H⋯O and C—H⋯O hydrogen bonds into sheets lying parallel to the ac plane. The crystal is further consolidated by weak C—H⋯π inter­actions.
PMCID: PMC3414299  PMID: 22904832
17.  9α-Hy­droxy-12-{[4-(4-meth­oxy­phen­yl)piperazin-1-yl]meth­yl}-4,8-dimethyl-3,14-dioxatricyclo­[,4]tetra­dec-7-en-13-one 
The title compound, C26H36N2O5, was synthesized from 9α-hy­droxy­parthenolide (9α-hy­droxy-4,8-dimethyl-12-methyl­ene-3,14-dioxatricyclo­[,4]tetra­dec-7-en-13-one), wich was isolated from the chloro­form extract of the aerial parts of Anvillea radiata. The mol­ecule is built up from fused five- and ten-membered rings with the meth­oxy­phenyl­piperazine group as a substituent. The ten-membered ring adopts an approximate chair–chair conformation, while the piperazine ring displays a chair conformation and the five-membered ring a flattened envelope conformation; the C(H)—C—C(H) atoms representing the flap lie out of the mean plane through the remaining four atoms by 0.343 (3) Å. The dihedral angle between the mean planes of the ten-membered ring and the lactone ring is 18.12 (14)°. An intra­molecular O—H⋯N hydrogen bond occurs. The crystal structure features weak C—H⋯O inter­actions.
PMCID: PMC3297315  PMID: 22412505
18.  A second monoclinic polymorph for 3-amino-1-(4-meth­oxy­phen­yl)-9,10-dihydro­phenanthrene-2,4-dicarbonitrile 
The title compound, C23H17N3O, has been previously described in a monoclinic P21/c polymorph with Z = 4 [Asiri, Al-Youbi, Faidallah, Ng & Tiekink (2011). Acta Cryst. E67, o2449]. In the new monoclinic P21/n form, with Z = 8, there are two independent mol­ecules, A and B, in the asymmetric unit. In both mol­ecules, the cyclo­hexa-1,3-diene ring has a screw-boat conformation, whereas it is a distorted half-chair in the original polymorph. There is a fold in each mol­ecule, as indicated by the dihedral angle between the benzene rings of the 1,2-dihydro­naphthalene and aniline residues of 33.19 (10)° (mol­ecule A) and 30.6 (10)° (mol­ecule B). The meth­oxy­benzene ring is twisted out of the plane of the aniline residue to which it is connected [dihedral angles = 49.22 (10) and 73.27 (10)°, in A and B respectively]. In the crystal, the two independent mol­ecules self-associate via N—H⋯N hydrogen bonds, generating a 12-membered {⋯HNC3N}2 synthon. These are connected into a supra­molecular tape in the (-101) plane by N—H⋯O(meth­oxy) inter­actions. In the P21/c polymorph, supra­molecular layers are formed by N—H⋯N and N—H⋯O inter­actions.
PMCID: PMC3344100  PMID: 22606103
19.  10-Benzyl-9-(4-eth­oxy­phen­yl)-3,3,6,6-tetra­methyl-3,4,6,7,9,10-hexa­hydro­acridine-1,8(2H,5H)-dione 
In the title compound, C32H37NO3, the central dihydro­pyridine ring adopts a nearly planar flattened-boat conformation, whereas both cyclo­hexenone rings adopt half-chair conformations. The mean and maximum deviations from the mean plane of the dihydro­pyridine ring are 0.1252 (9) and 0.188 (1) Å, respectively. The 4-eth­oxy­phenyl and phenyl rings form dihedral angles of 75.20 (4) and 82.14 (5)° with the dihydro­pyridine mean plane, respectively.
PMCID: PMC3435766  PMID: 22969637
20.  Diisobutyl 4-(3-eth­oxy-4-hy­droxy­phen­yl)-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
The asymmetric unit of the title compound, C25H35NO6, contains two independent mol­ecules. In each mol­ecule, the 1,4-dihydro­pyridine ring adopts a flattened boat conformation. The dihedral angles between the 1,4-dihydro­pyridine and benzene rings are 87.55 (7) and 87.23 (7)°. In one of these mol­ecules, one of the isobutyl groups is disordered over two sets of sites, with an occupancy ratio of 0.890 (2):0.110 (2). In the crystal, mol­ecules are linked through N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds forming two-dimensional networks parallel to the ab plane. The crystal structure is further stabilized by weak C—H⋯π inter­actions.
PMCID: PMC3274982  PMID: 22346927
21.  4-{2-[2-(4-Chloro­benzyl­idene)hydrazinyl­idene]-3,6-dihydro-2H-1,3,4-thia­diazin-5-yl}-3-(4-meth­oxy­phen­yl)sydnone 
The title compound, C19H15ClN6O3S, exists in trans and cis configurations with respect to the acyclic C=N bonds. The 3,6-dihydro-2H-1,3,4-thia­diazine ring adopts a half-boat conformation. The sydnone ring is approximately planar [maximum deviation = 0.013 (1) Å] and forms dihedral angles of 34.76 (4) and 48.67 (4)° with the benzene rings. An intra­molecular C—H⋯O hydrogen bond stabilizes the mol­ecular structure and forms an S(6) ring motif. In the crystal packing, inter­molecular N—H⋯N hydrogen bonds link centrosymmetrically related mol­ecules into dimers, generating R 2 2(8) ring motifs. The dimers are then linked into a three-dimensional network by inter­molecular C—H⋯O and C—H⋯Cl hydrogen bonds, and by C—H⋯π inter­actions. Further stabilization is provided by π–π inter­actions involving the sydnone rings, with centroid–centroid separations of 3.4198 (5) Å.
PMCID: PMC3089192  PMID: 21754480
22.  (2E)-3-(3-Bromo-4-meth­oxy­phen­yl)-1-(4-methyl­phen­yl)prop-2-en-1-one 
The overall shape of the mol­ecule of the title compound, C17H15BrO2, can be described by the dihedral angles between three planar fragments: 1-bromo-2-meth­oxy­phenyl ring [maximum deviation = 0.003 (2) Å], the central prop-2-en-1-one chain [maximum deviation = 0.005 (2) Å], and the methyl­phenyl ring [maximum deviation = 0.004 (2) Å]. The terminal planes are twisted by 10.37 (12)°, while the central plane is almost coplanar with the methyl­phenyl ring [3.30 (13)°], but the dihedral angle with the other phenyl ring is significantly larger [8.76 (16)°]. In the crystal, mol­ecules are linked into chains along [001] by three C—H⋯O hydrogen bonds. These chains inter­act with each other by means of weak π–π contacts [centroid–centroid distances = 3.73 (1) and 3.44 (1) Å]. An inter­molecular C—H⋯Br inter­action also occurs.
PMCID: PMC3099759  PMID: 21754040
23.  6-(4-Chloro­phen­yl)-2-(4-meth­oxy­phen­yl)-6,7-dihydro-4H-pyrazolo­[5,1-c][1,4]oxazine 
In the title compound, C19H17ClN2O2, the pyrazole ring is almost planar with a maximum deviation of 0.009 (3) Å and makes a dihedral angle of 8.96 (9)° with the oxazine ring. The dihedral angles between the pyrazole ring and the chlorine- and meth­oxy-substituted benzene rings are 50.95 (8) and 13.24 (9)°, respectively. An inter­molecular C—H⋯N hydrogen bond links the mol­ecules into infinite chains along the a axis. The crystal structure is further stabilized by C—H⋯π inter­actions.
PMCID: PMC3212334  PMID: 22090991
24.  Diethyl 2-[(3,5-dimethyl-1H-pyrazol-1-yl)(4-meth­oxy­phen­yl)meth­yl]propane­dioate 
The title compound, C20H26N2O5, was prepared in good yield (76%) through condensation of diethyl (4-meth­oxy­benz­yl)propane­dioate with 3,5-dimethyl-1H-pyrazole. The dihedral between the benzene and pyrazole rings is 83.96 (10)°. The crystal packing is stabilized by a C—H⋯O inter­action, which links the mol­ecules into centrosymmetric dimers.
PMCID: PMC3007575  PMID: 21588286
25.  Crystal structure of 2-benzyl­amino-4-(4-meth­oxy­phen­yl)-6,7,8,9-tetra­hydro-5H-cyclo­hepta­[b]pyridine-3-carbo­nitrile 
The title compound comprises a 2-amino­pyridine ring fused with a cyclo­heptane ring, which adopts a chair conformation. In the crystal, mol­ecules are linked via pairs of N—H⋯Nnitrile hydrogen bonds, forming inversion dimers which enclose (14) ring motifs
The title compound, C25H25N3O, comprises a 2-amino­pyridine ring fused with a cyclo­heptane ring, which adopts a chair conformation. The central pyridine ring (r.m.s. deviation = 0.013 Å) carries three substituents, viz. a benzyl­amino group, a meth­oxy­phenyl ring and a carbo­nitrile group. The N atom of the carbo­nitrile group is significantly displaced [by 0.2247 (1) Å] from the plane of the pyridine ring, probably due to steric crowding involving the adjacent substituents. The phenyl and benzene rings are inclined to one another by 58.91 (7)° and to the pyridine ring by 76.68 (7) and 49.80 (6)°, respectively. In the crystal, inversion dimers linked by pairs of N—H⋯Nnitrile hydrogen bonds generate R 2 2(14) loops. The dimers are linked by C—H⋯π and slipped parallel π–π inter­actions [centroid–centroid distance = 3.6532 (3) Å] into a three-dimensional structure.
PMCID: PMC4257429  PMID: 25552983
crystal structure; cyclo­hepta­pyridine; carbo­nitrile; hydrogen bonding; C—H⋯π inter­actions; slipped parallel π–π inter­actions

Results 1-25 (88015)