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1.  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
2.  2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)-1-(4-meth­oxy­phen­yl)ethanone 
In the title mol­ecule, C20H19N3O4S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.492 (6) and 0.199 (6) Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 9.4 (2)° with respect to the benzene ring, which lies almost perpendicular to the pyrazole ring, with a dihedral between the two planes of 78.07 (9)°. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds.
PMCID: PMC3275213  PMID: 22347069
3.  6-Chloro-N-(2-meth­oxy­phen­yl)pyridazin-3-amine 
The asymmetric unit of the title compound, C11H10ClN3O, contains two geometrically different mol­ecules, A and B, in both of which the pyridazine rings are essentially planar with r.m.s. deviations of 0.0137 and 0.0056Å, respectively. In mol­ecule A, the dihedral angle between the pyridazine and benzene rings is 6.5 (2)°, whereas in mol­ecule B it is 27.93 (7)°. In mol­ecule B, an intramolecular N—H⋯O hydrogen bond forms an S(5) ring motif. In both molecules, S(6) ring motifs are present due to non-classical C—H⋯N hydrogen bonds. The π–π inter­actions between the pyridazine rings of A mol­ecules [3.4740 (13) Å] and B mol­ecules [3.4786 (17) Å] have very similar centroid–centroid separations. π–π Inter­actions also occur between the benzene rings of B mol­ecules with a centroid–centroid separation of 3.676 (2) Å and a slippage of 1.02 Å. In the crystal, the mol­ecules are linked into chains extending along [010] by C—H⋯N and C—H⋯Cl interactions.
PMCID: PMC3275194  PMID: 22347050
4.  N-[2-({[1-(4-Chloro­phen­yl)-1H-pyrazol-3-yl]­oxy}meth­yl)phen­yl]-N-meth­oxy­hydrazinecarboxamide 
In the title compound, C18H18ClN5O3, the hydrazinecarboxamide N—N—C(O)—N unit is nearly planar [maximum deviation = 0.074 (2) Å] and is inclined at a dihedral angle of 57.43 (7)° with respect to the plane of the attached benzene ring. The chloro­phenyl group makes dihedral angles of 19.71 (7) and 34.07 (6)° with the pyrazole and benzene rings, respectively. In the crystal, pairs of N—H⋯O hydrogen bonds link the mol­ecules into inversion dimers that are further linked into chains along the a-axis direction by N—H⋯N hydrogen bonds. In addition, π–π stacking inter­actions are observed between benzene rings [centroid–centroid distance = 3.680 (1) Å].
PMCID: PMC3470263  PMID: 23125707
5.  (1S,3′S,3a′R,6′S)-6′-(2-Chloro­phen­yl)-3′-[(2R,3S)-1-(4-meth­oxy­phen­yl)-4-oxo-3-phenyl­azetidin-2-yl]-2-oxo-3′,3′a,4′,6′-tetra­hydro-2H,2′H-spiro­[ace­naphthyl­ene-1,1′-pyrrolo­[1,2-c][1,3]thia­zole]-2′,2′-dicarbo­nitrile 
The mol­ecular conformation of the title compound, C41H29ClN4O3S, is stabilized by intra­molecular C—H⋯O and C—H⋯Cl hydrogen bonds. The thia­zole ring adopts an envelope conformation with the N atom as the flap, while the pyrrolidine ring has a twisted conformation on the N—C bond involving the spiro C atom. The β la­ctam ring makes dihedral angles of 39.74 (15) and 16.21 (16)° with the mean planes of the thia­zole and pyrrolidine rings, respectively. The thia­zole ring mean plane makes dihedral angles of 23.79 (13) and 70.88 (13) ° with the pyrrolidine and cyclo­pentane rings, respectively, while the pyrrolidine ring makes a dihedral angle of 85.63 (13)° with the cyclo­pentane ring. The O atom attached to the β la­ctam ring deviates from its mean plane by 0.040 (2) Å, while the O atom attached to the cyclo­pentane ring deviates from its mean plane by 0.132 (2) Å. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains along [010], and C—H⋯π and π-π inter­actions [centroid-centroid distance = 3.6928 (17) Å].
PMCID: PMC3648279  PMID: 23723899
6.  (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
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.  [2,7-Dimeth­oxy-8-(4-meth­oxy­benzo­yl)naphthalen-1-yl](4-meth­oxy­phen­yl)methanone chloro­form monosolvate 
In the title compound, C28H24O6·CHCl3, the two 4-meth­oxy­benzoyl groups at the 1- and 8-positions of the naphthalene ring system are aligned almost anti­parallel, the benzene rings making a dihedral angle of 25.76 (7)°. The naphthalene ring system makes dihedral angles of 72.51 (7) and 73.33 (7)° with the benzene rings. In the crystal, the naphthalene mol­ecules are linked by C—H⋯O inter­actions, forming a helical chain along the b-axis direction. A C—H⋯Cl inter­action is also observed between the aroylated naphthalene and chloro­form mol­ecules. The chloro­form mol­ecule is disordered over two positions with site occupancies of 0.478 (5) and 0.522 (5).
PMCID: PMC3588358  PMID: 23476400
9.  1-(4-Chloro­phen­yl)-2-[4-hy­droxy-3-(3-meth­oxy­benzo­yl)-1,1-dioxo-2H-1λ6,2-benzothia­zin-2-yl]ethanone 
In the title mol­ecule, C24H18ClNO6S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.406 (5) and 0.444 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The meth­oxy­benzoyl and the chloro­phenyl rings lie roughly parallel to each other, with a dihedral angle between the mean planes of these rings of 8.86 (10)°. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯O inter­actions and the crystal packing is stabilized by inter­molecular O—H⋯O and C—H⋯Cl hydrogen bonds.
PMCID: PMC3344017  PMID: 22589926
10.  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
11.  Dimethyl 4-[3-(4-meth­oxy­phen­yl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate dihydrate 
In the title compound, C27H27N3O5·2H2O, the dihydro­pyridine ring adopts a flattened boat conformation. The central pyrazole ring is essentially planar [maximum deviation of 0.003 (1) Å] and makes dihedral angles of 50.42 (6) and 26.44 (6)° with the benzene rings. In the crystal, mol­ecules are linked via N—H⋯O, O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds into two-dimensional networks parallel to the bc plane. The crystal structure is further consolidated by weak C—H⋯π inter­actions.
PMCID: PMC3394006  PMID: 22798871
12.  4-(3-Fluoro-4-meth­oxy­phen­yl)-1-(4-meth­oxy­phen­yl)-5-(3,4,5-trimeth­oxy­phen­yl)-1H-imidazole 
In the title mol­ecule, C26H25FN2O5, the fluoro­meth­oxy-, meth­oxy- and trimeth­oxy-substituted benzene rings form dihedral angles of 12.65 (2), 84.15 (2) and 55.67 (2)°, respectively, with the imidazole ring. The crystal structure is stabilized weak inter­molecular C—H⋯F and C—H⋯O hydrogen bonds.
PMCID: PMC3011382  PMID: 21589391
13.  1-(4-Meth­oxy­phen­yl)-2-(1H-1,2,4-triazol-1-yl)ethanone 
In the title compound, C11H11N3O2, the dihedral angle between the central ethanone fragment and the 4-meth­oxy­phenyl group is 2.9 (2)°, while that between the ethanone fragment and the triazole ring is 83.4 (2)°. The dihedral angle between the planes of the triazole and benzene rings is 81.7 (1)°. The 4-meth­oxy­phenyl group is cis with respect to the ethanone fragment O atom across the exocyclic C—C bond. In the crystal, mol­ecules are linked by C—H⋯N inter­actions into C(9) chains along [001].
PMCID: PMC3007452  PMID: 21588295
14.  N-(2-{[5-Bromo-2-(morpholin-4-yl)pyrimidin-4-yl]sulfan­yl}-4-meth­oxy­phen­yl)-4-chloro­benzene­sulfonamide 
In the title compound, C21H20BrClN4O4S2, the benzene rings bridged by the sulfonamide group are tilted relative to each other by a dihedral angle of 70.2 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 69.5 (1)°. The mol­ecular conformation is stabilized by a weak intra­molecular π–π stacking inter­action between the pyrimidine and the 4-chloro­benzene rings [centroid–centroid distance = 3.978 (2) Å]. The morpholine ring adopts a chair conformation. In the crystal, mol­ecules are linked into inversion dimers by pairs of C—H⋯N hydrogen bonds and these dimers are further connected by N—H⋯O hydrogen bonds, forming a tape along the a axis.
PMCID: PMC3435827  PMID: 22969673
15.  2-[(2-Amino­phen­yl)sulfan­yl]-N-(4-meth­oxy­phen­yl)acetamide 
In the title compound, C15H16N2O2S, the dihedral angle between the 4-meth­oxy­aniline and 2-amino­benzene­thiole fragments is 35.60 (9)°. A short intra­molecular N—H⋯S contact leads to an S(5) ring. In the crystal, mol­ecules are consolidated in the form of polymeric chains along [010] as a result of N—H⋯O hydrogen bonds, which generate R 3 2(18) and R 4 3(22) loops. The polymeric chains are interlinked through C—H⋯O inter­action and complete R 2 2(8) ring motifs.
PMCID: PMC3379516  PMID: 22719714
16.  (E)-1-(2-Hy­droxy-6-meth­oxy­phen­yl)-3-(2,4,6-tri­meth­oxy­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C19H20O6, the conformation about the C=C bond of the central enone group is E. The dihedral angle formed by the benzene rings is 11.6 (2)°. The hy­droxy group is involved in an intra­molecular O—H⋯O hydrogen bond. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into chains along [010].
PMCID: PMC3885064  PMID: 24454240
17.  2-Chloro-N-(4-meth­oxy­phen­yl)benzamide 
In the title compound, C14H12ClNO2, the chloro- and meth­oxy-substituted benzene rings are close to orthogonal [dihedral angle = 79.20 (3)°]. These rings also make angles of 45.9 (3) and 33.5 (3)° with the amide –CONH– unit. The meth­oxy substituent lies close to the meth­oxy­benzene ring plane, with a maximum deviation of 0.142 (3) Å for the methyl C atom. The N—H bond is anti to the 2-chloro substituent of the aniline ring. In the crystal structure, inter­molecular N—H⋯O hydrogen bonds form C(4) chains augmented by a weak C—H⋯O inter­action involving an ortho H atom of the meth­oxy benzene ring that generates an R 2 1(6) motif. The chains stack the mol­ecules into columns down the b axis. Adjacent columns are linked by additional C—H⋯O and C—H⋯π contacts, generating a three-dimensional network.
PMCID: PMC3009019  PMID: 21589131
18.  4-[(4-Chloro­phen­yl)(5-hydr­oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)meth­yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one 
In the the title compound, C27H23ClN4O2, the chloro­phenyl ring forms dihedral angles of 77.70 (9) and 86.65 (9)°, respectively, with the pyrazol-3-one and pyrazole rings. The phenyl rings attached to the pyrazole rings are twisted away from them [dihedral angles 33.80 (9) and 40.34 (10)°]. An intramolecular O—H⋯O hydrogen bond generates an S(8) ring motif. The mol­ecules are linked into chains running along the c axis by N—H⋯N hydrogen bonds, and the chains are cross-linked via C—H⋯O hydrogen bonds and C—H⋯π inter­actions involving the chloro­phenyl ring.
PMCID: PMC2959842  PMID: 21581279
19.  (E)-1-{4-[Bis(4-meth­oxy­phen­yl)meth­yl]piperazin-1-yl}-3-(4-eth­oxy-3-meth­oxy­phen­yl)prop-2-en-1-one 
In the mol­ecule of the title compound, C31H36N2O5, the piperazine ring displays a chair conformation. The dihedral angle between the benzene rings of the bis­(4-meth­oxy­phen­yl)methyl group is 83.42 (15)°. In the crystal, centrosymmetric­ally related mol­ecules are linked through pairs of C—H⋯O hydrogen bonds into dimers, generating an R 2 2(10) ring motif. The dimers are further connected into chains parallel to [2-10] by C—H⋯O hydrogen bonds involving the meth­oxy groups.
PMCID: PMC3344185  PMID: 22606188
20.  1-[5-(2-Chloro­phen­yl)-5-hy­droxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]­ethanone 
The title compound, C12H13ClN2O2, crystallizes with two independent but very similar mol­ecules (A and B) in the asymmetric unit. The pyrazole ring in each mol­ecule has an envelope conformation. The dihedral angle between the pyrazole ring mean plane and the benzene ring is 86.07 (14)° in A and 85.99 (14)° in B. In the crystal, the A and B mol­ecules are linked via a pair of O—H⋯O hydrogen bonds, forming dimers. These dimers are further linked via C—H⋯O inter­actions to form –A–B–A–B– chains propagating along the c-axis direction.
PMCID: PMC3297897  PMID: 22412700
21.  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
22.  4-({[4-Amino-5-(4-chloro­anilinometh­yl)-4H-1,2,4-triazol-3-yl]sulfan­yl}acet­yl)-3-(4-meth­oxy­phen­yl)-1,2,3-oxadiazol-3-ium-5-olate 
In the title sydnone compound, C20H18ClN7O4S, the oxadiazole, triazole, chloro-substituted and meth­oxy-substituted phenyl rings are essentially planar, with maximum deviations of 0.007 (3), 0.009 (2), 0.017 (2) and 0.002 (3) Å, respectively. The dihedral angles between the chloro-substituted phenyl ring and the triazole ring, the triazole ring and the oxadiazole ring, and the oxadiazole ring and the methoxy-substituted phenyl ring are 80.02 (13), 85.68 (14) and 51.62 (14)°, respectively. In the crystal, mol­ecules are connected via inter­molecular N—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds, forming sheets lying parallel to the ac plane.
PMCID: PMC3011622  PMID: 21589473
23.  4′-(4-Chloro­phen­yl)-3′-(4-meth­oxy­phen­yl)-3,4-dihydro-1H,4′H-spiro­[acridine-2,5′-isoxazol]-1-one 
In the title compound, C28H21ClN2O3, the quinoline ring system is essentially planar with a maximum deviation of 0.0436 (17) Å. The isoxazole and cyclo­hexane rings adopt envelope conformations. The isoxazole ring is almost orthogonal to both the quinoline ring system and the cyclo­hexane ring, making dihedral angles of 85.75 (8) and 81.46 (9) °, respectively. The O atom deviates signifigantly from the six-membered carbocyclic ring by 0.3947 (16) Å. In the crystal, mol­ecules are linked into inversion dimers via pairs of C—H⋯O inter­actions, resulting in R 2 2(24) ring motifs.
PMCID: PMC3515270  PMID: 23284490
24.  [2-(3,4-Dimethyl­benzo­yl)phen­yl](4-meth­oxy­phen­yl)methanone 
The title mol­ecule, C23H20O3, is disordered with a 180° rotation about an axis normal to the length of the mol­ecule, with the major and minor components in a 0.545 (5):0.455 (5) ratio. In the major component, the central benzene ring forms dihedral angles of 72.34 (3) and 69.46 (3)° with the dimethyl-substituted and meth­oxy-substituted benzene rings, respectively. Moreover, the central benzene ring forms dihedral angles of 50.86 (5) and 58.43 (4)° with the mean planes of the ketone groups. In the minor component, the corresponding dihedral angles between the benzene rings are 71.36 (4) and 67.94 (4)° and the dihedral angles between the benzene ring and the ketone groups are 56.44 (9) and 55.51 (8)°. In the crystal, C—H⋯O inter­actions generate a C(9) chain along the a-axis direction.
PMCID: PMC3588237  PMID: 23476413
25.  1-(6-Chloro-1,3-benzothia­zol-2-yl)-2-[1-(4-meth­oxy­phen­yl)ethyl­idene]hydrazine 
The asymmetric unit of the title compound, C16H14ClN3OS, contains two independent mol­ecules (A and B) linked into dimers via N—H⋯N hydrogen bonds. The 1,3-benzothia­zol-2-yl ring system and the benzene ring form dihedral angles of 17.08 (8) and 8.63 (7)° in mol­ecules A and B, respectively.
PMCID: PMC3435704  PMID: 22969575

Results 1-25 (198264)