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1.  Diethyl 2,6-dimethyl-4-[5-(4-methyl­phen­yl)-1H-pyrazol-4-yl]-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C23H27N3O4, the dihydro­pyridine ring adopts a 1,4 B conformation. Intra­molecular C—H⋯O contacts occur. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds and C—H⋯N contacts connect the mol­ecules into strands along the a-axis direction.
doi:10.1107/S1600536812044649
PMCID: PMC3588819  PMID: 23468784
2.  1-[5-Acetyl-2,6-dimethyl-4-(5-phenyl-1H-pyrazol-3-yl)-1,4-dihydro­pyridin-3-yl]ethanone monohydrate 
In the title compound, C20H21N3O2·H2O, the aza-substitued six-membered ring adopts a L4 B conformation. In the crystal, classical N—H⋯O, N—H⋯N and O—H⋯O hydrogen bonds connect the entities into a three-dimensional network. Intra­molecular C—H⋯O contacts are also observed.
doi:10.1107/S1600536812042614
PMCID: PMC3515252  PMID: 23284472
3.  Diethyl 4-[5-(4-chloro­phen­yl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C22H24ClN3O4, intra­molecular C—H⋯O and C—H⋯N hydrogen bonds form S(9) and S(7) ring motifs, respectively. The 1,4-dihydro­pyridine ring adopts a flattened boat conformation. The benzene ring makes a dihedral angle of 33.36 (6)° with the pyrazole ring. In the crystal, pairs of N—H⋯N hydrogen bonds link the mol­ecules into inversion dimers. The dimers are stacked in column along the a axis through N—H⋯O and C—H⋯N hydrogen bonds. The crystal packing also features C—H⋯π inter­actions involving the pyrazole ring.
doi:10.1107/S160053681201344X
PMCID: PMC3344438  PMID: 22590200
4.  4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-di­hydro-1H-pyrazol-5-yl]-3-(4-meth­oxy­phen­yl)-1-phenyl-1H-pyrazole dioxane monosolvate 
In the title compound, C37H30N4O·C4H8O2, the dihedral angle between the pyrazole and dihydro­pyrazole rings is 74.09 (10)°. In the crystal, the components are linked into centrosymmetric tetra­mers (two main mol­ecules and two solvent mol­ecules) by C—H⋯O hydrogen bonds. C—H⋯π and π–π [shortest centroid-centroid separation = 3.6546 (9) Å] inter­actions are also observed.
doi:10.1107/S1600536812009117
PMCID: PMC3343947  PMID: 22590028
5.  Dimethyl 2,6-dimethyl-4-(3-phenyl-1H-pyrazol-4-yl)-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C20H21N3O4, the 1,4-dihydro­pyridine ring adopts a boat conformation. An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring motif. The pyrazole ring makes dihedral angles of 87.81 (7) and 45.09 (7)° with the mean plane of the 1,4-dihydro­pyridine ring and the phenyl ring, respectively. In the crystal, mol­ecules are linked by N—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds into a three-dimensional network.
doi:10.1107/S1600536812008306
PMCID: PMC3343908  PMID: 22589989
6.  Diethyl 2,6-dimethyl-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C22H25N3O4, the dihydro­pyridine ring adopts a flattened boat conformation. The pyrazole ring makes a dihedral angle of 29.04 (5)° with the benzene ring. The mol­ecular structure is stabilized by an intra­molecular C—H⋯O hydrogen bond which generates an S(9) ring motif. In the crystal, mol­ecules are linked via N—H⋯O and C—H⋯N hydrogen bonds into a two-dimensional network parallel to the ab plane. The crystal structure is further consolidated by weak C—H⋯π inter­actions.
doi:10.1107/S1600536812008173
PMCID: PMC3297939  PMID: 22412742
7.  (2E)-1-(2,4-Dichloro­phen­yl)-3-[3-(4-nitro­phen­yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one 
In the title compound, C24H15Cl2N3O3, the C=C double bond is E configured. The 1-phenyl-1H-pyrazole moiety is roughly planar (r.m.s. deviation of all fitted non-H atoms = 0.0780 Å), but the mean planes of the two components are inclined at an angle of 9.95 (7)°. The mean plane defined by the non-H atoms of the 1H-pyrazole ring encloses angles of 9.95 (7), 24.54 (6) and 43.02 (6)° with the mean planes of the different benzene rings. In the crystal, C—H⋯O contacts are present and result in the formation of a double-layer two-dimensional network lying parallel to (110). The shortest inter­centroid distance between two aromatic systems is 3.5455 (7) Å and is apparent between two pyrazole systems. Further π–π inter­actions are manifest between a pair of 4-nitro­phenyl rings [centroid-to-centroid distance = 3.6443 (7) Å] and a pair of 2,4-dichloro­phenyl rings [centroid-to-centroid distance = 3.7797 (7) Å].
doi:10.1107/S1600536812003960
PMCID: PMC3295416  PMID: 22412527
8.  2-[(E)-4-Diethyl­amino-2-hy­droxy­benzyl­idene]hydrazinecarboxamide 
Two mol­ecules make up the asymmetric unit of the title compound, C12H18N4O2, and both feature an intra­molecular O—H⋯N hydrogen bond, which generates an S(6) ring. The diethyl­amino group of one of the mol­ecules is disordered over two sets of sites in a 0.59 (2):0.41 (2) ratio. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into sheets lying parallel to the ac plane and C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536812000311
PMCID: PMC3275058  PMID: 22347003
9.  N′-[(E)-(3-Phenyl-1H-pyrazol-4-yl)methyl­idene]naphtho­[2,1-b]furan-2-carbohydrazide monohydrate 
In the title hydrate, C23H16N4O2·H2O, the pyrazole ring is approximately planar, with a maximum deviation of 0.023 (1) Å, and makes dihedral angles of 28.63 (6) and 46.44 (7)° with the naphtho­[2,1-b]furan ring system and the benzene ring, respectively, In the crystal, O—H⋯N, O—H⋯O, N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules, forming sheets lying parallel to the ab plane. The crystal structure also features C—H⋯π inter­actions involving the centroids of the pyrazole and benzene rings.
doi:10.1107/S1600536811050239
PMCID: PMC3239098  PMID: 22199946
10.  (E)-1-(2,4-Dichloro­phen­yl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one 
In the title mol­ecule, C24H16Cl2N2O, the dihedral angles between the pyrazole ring and its N- and C-bonded phenyl rings are 7.06 (10) and 53.15 (10)°, respectively. The dihedral angle between the two pendant rings is 52.32 (10)°. The mol­ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, inversion dimers occur in which each mol­ecule is linked to the other by two C—H⋯O hydrogen bonds to the same acceptor O atom. There are also short Cl⋯Cl contacts [3.3492 (9) Å] and C—H⋯π inter­actions.
doi:10.1107/S1600536811044382
PMCID: PMC3247488  PMID: 22220106
11.  (E)-3-[3-(4-Bromo­phen­yl)-1-phenyl-1H-pyrazol-4-yl]-1-(2,4-dichloro­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C24H15BrCl2N2O, the dihedral angles betwen the pyrazole ring and its N-bonded phenyl (A) and C-bonded bromo­benzene (B) rings are 10.34 (16) and 40.95 (15)°, respectively. The dihedral angle between rings A and B is 56.89 (17)°. The title mol­ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, mol­ecules are linked into inversion dimers by pairs of C—H⋯O hydrogen bonds, generating R 2 2(14) loops. The crystal structure is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536811044424
PMCID: PMC3247489  PMID: 22220107
12.  (E)-1-(2,4-Dichloro­phen­yl)-3-[3-(4-meth­oxy­phen­yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one 
In the title mol­ecule, C25H18Cl2N2O2, the dihedral angles between the pyrazole ring and its N- and C-bonded benzene rings are 8.28 (11) and 40.89 (10)°, respectively. The dihedral angle between the benzene rings is 39.03 (11)°. The title mol­ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, mol­ecules are linked into inversion dimers by pairs of inter­molecular C—H⋯O hydrogen bonds, generating R 2 2(14) loops.
doi:10.1107/S1600536811044400
PMCID: PMC3247490  PMID: 22220108
13.  (2E)-2-(4-Fluoro­benzyl­idene)hydrazinecarboxamide 
In the title compound, C8H8FN3O, the semicarbazide group is close to being planar, with a maximum deviation of 0.020 (1) Å, and subtends a dihedral angle of 16.63 (9)° with its attached fluoro­benzene ring. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming layers lying parallel to the bc plane.
doi:10.1107/S1600536811040797
PMCID: PMC3247616  PMID: 22219921
14.  4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-1,3-diphenyl-1H-pyrazole 
The title compound, C30H24N4, contains two pyrazole rings and four phenyl rings. The pyrazole rings are essentially planar, with maximum deviations of 0.003 (1) and 0.066 (1) Å and make a dihedral angle of 73.43 (6)°. The two pyrazole rings make dihedral angles of 40.08 (6), 9.28 (6), 15.78 (8) and 17.25 (7)° with their attached phenyl rings. In the crystal, there are no significant inter­molecular hydrogen-bonding inter­actions. The crystal structure is stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536811039869
PMCID: PMC3247563  PMID: 22219868
15.  4-{[(E)-(3-Phenyl-1H-pyrazol-4-yl)methyl­idene]amino}-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C12H10N6S, a weak intra­molecular C—H⋯S hydrogen bond stabilizes the mol­ecular conformation. The pyrazole and triazole rings form a dihedral angle of 17.82 (8)°. The mol­ecule adopts an E configuration with respect to the central C=N double bond. In the crystal, inter­molecular N—H⋯N and N—H⋯S hydrogen bonds link mol­ecules into chains propagating in [20].
doi:10.1107/S1600536811024834
PMCID: PMC3212330  PMID: 22090987
16.  3-(4-Chloro­phen­yl)-1-phenyl-1H-pyrazole-4-carbaldehyde 
In the title compound, C16H11ClN2O, the chloro-substituted phenyl ring is disordered over two positions with refined site occupancies of 0.503 (2) and 0.497 (2). The dihedral angle between the pyrazole and phenyl rings is 7.93 (7)°. The pyrazole ring also forms dihedral angles of 24.43 (9)° and 28.67 (9)° with the disordered chloro-substituted benzene ring. In the crystal, mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds, generating R 2 1(7) and R 2 2(10) ring motifs. π–π inter­actions between the pyrazole and phenyl rings [centroid–centroid distance = 3.758 (1) Å] further stabilize the crystal structure.
doi:10.1107/S1600536811023713
PMCID: PMC3151838  PMID: 21837157
17.  (E)-2-(4-Hy­droxy-3-meth­oxy­benzyl­idene)hydrazinecarboxamide 
The asymmetric unit of the title compound, C9H11N3O3, consists of two crystallographically independent mol­ecules. Both mol­ecules are almost planar, with r.m.s. deviations of 0.107 and 0.099 Å. In the crystal, the two independent mol­ecules form a dimer with an R 2 2(8) ring motif via N—H⋯O hydrogen bonds. The dimers are further linked into a three-dimensional network by O—H⋯O and N—H⋯O hydrogen bonds.
doi:10.1107/S1600536811024068
PMCID: PMC3151979  PMID: 21837159
18.  (2E)-3-(1,3-Diphenyl-1H-pyrazol-4-yl)-1-phenyl­prop-2-en-1-one 
In the title compound, C24H18N2O, the pyrazole ring is essentially planar [maximum deviation = 0.004 (1) Å] and makes dihedral angles of 18.07 (4), 48.60 (4) and 9.13 (5)° with the phenyl rings. In the crystal, adjacent mol­ecules are connected via inter­molecular C—H⋯O hydrogen bonds, forming dimers. Furthermore, the crystal structure is stabilized by weak C—H⋯π and π–π inter­actions, with centroid–centroid distances of 3.6808 (5) Å.
doi:10.1107/S1600536811023282
PMCID: PMC3151840  PMID: 21837132
19.  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.
doi:10.1107/S1600536811017600
PMCID: PMC3120286  PMID: 21754799
20.  2-(4-Methyl­phen­oxy)acetohydrazide 
In the title compound, C9H12N2O2, the acetohydrazide group is approximately planar [maximum deviation = 0.034 (2) Å]. In the crystal, mol­ecules are linked via inter­molecular N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds into infinite two-dimensional networks parallel to (001).
doi:10.1107/S1600536810051937
PMCID: PMC3050200  PMID: 21522672
21.  3-Ethyl-6-[3-(4-fluoro­phen­yl)-1H-pyrazol-4-yl]-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole 
In the title compound, C14H11FN6S, the 1,2,4-triazolo[3,4-b][1,3,4]thia­diazole ring system is essentially planar [maximum deviation = 0.022 (3) Å] and is inclined at dihedral angles of 15.00 (18) and 52.82 (16)° with respect to the pyrazole and phenyl rings. In the crystal, mol­ecules are linked into two-dimensional networks parallel to (100) via inter­molecular N—H⋯N and weak C—H⋯N hydrogen bonds. The crystal packing is further consolidated by weak π–π stacking inter­actions, with a centroid–centroid distance of 3.590 (2) Å. The crystal studied was an inversion twin with a 0.37 (13):0.63 (13) domain ratio.
doi:10.1107/S1600536810040067
PMCID: PMC3009212  PMID: 21588995
22.  4-Amino-3-(1-naphthyl­oxymeth­yl)-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C13H12N4OS, the dihedral angle between the triazole and naphthalene ring systems is 67.42 (5)°. In the crystal, adjacent mol­ecules are linked via two pairs of inter­molecular N—H⋯S inter­actions, forming R 2 2(8) and R 2 2(10) ring motifs. Weak C—H⋯S inter­actions generate infinite chains along [001] and the structure is further consolidated by C–H⋯π bonds and aromatic π⋯π stacking inter­actions [distance between the centroids of the triazole rings = 3.2479 (7) Å].
doi:10.1107/S1600536809051368
PMCID: PMC2980099  PMID: 21580136
23.  2-(4-Methyl­anilino)acetohydrazide 
In the title mol­ecule, C9H13N3O, the non-hydrogen atoms of the hydrazide group are essentially planar [maximum deviation = 0.028 (1) Å for one of the N atoms]. The mean plane of this group forms a dihedral angle of 83.34 (5)° with the plane of the benzene ring. In the crystal structure, mol­ecules are linked by inter­molecular N—H⋯O, N—H⋯N and weak C—H⋯N hydrogen bonds into a two-dimensional network parallel to the ab plane. Additional stabilization is provided by a weak C—H⋯π inter­action.
doi:10.1107/S1600536809033169
PMCID: PMC2969944  PMID: 21577633
24.  4-Amino-3-[(4-methoxy­phen­yl)amino­meth­yl]-1H-1,2,4-triazole-5(4H)-thione 
The mol­ecule of the title compound, C10H13N5OS, is approximately planar, the dihedral angle between the triazole and benzene rings being 4.53 (10)°. The amino group adopts a pyramidal configuration. In the crystal structure, mol­ecules are linked into two-dimensional networks parallel to (001) by inter­molecular N—H⋯S and N—H⋯N hydrogen bonds. In addition, an S⋯S short contact of 3.3435 (7) Å is observed.
doi:10.1107/S1600536809032607
PMCID: PMC2969966  PMID: 21577614
25.  (E)-1-Phenyl­ethanone semicarbazone 
In the title compound, C9H11N3O, the benzene ring is disordered over two positions with refined occupancies of 0.922 (5) and 0.078 (5). The program PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] recommends the solution in the space group C2/m with a = 7.3050 (3), b = 6.6745 (2), c = 18.3853 (6) Å and β = 96.986 (2)°. However, the large number of non-extinct reflections needed to be ignored if C2/m is chosen suggested that the space group is incorrect, even though the R values are lower than that for P21/c. The semicarbazone group is essentially planar, with a maximum deviation of 0.046 (1) Å for one of the N atoms. The mean plane of the semicarbazone group forms dihedral angles of 33.61 (8) and 39.1 (9)° with the benzene ring of the major and minor components, respectively. In the crystal structure, mol­ecules are linked by inter­molecular N—H⋯O hydrogen bonds into extended chains along the c axis. The crystal structure is further stabilized by weak inter­molucular C—H⋯π inter­actions.
doi:10.1107/S1600536809025847
PMCID: PMC2977181  PMID: 21583511

Results 1-25 (28)