PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-23 (23)
 

Clipboard (0)
None

Select a Filter Below

Journals
Year of Publication
Document Types
1.  (Z)-N-[2-(N′-Hy­droxy­carbamimido­yl)phen­yl]acetamide 
The asymmetric unit of the title compound, C9H11N3O2, contains two mol­ecules (A and B), which exist in Z conformations with respect to their C=N double bond. The dihedral angles between the benzene ring and the pendant hy­droxy­carbamimidoyl and acetamide groups are 28.58 (7) and 1.30 (5)°, respectively, in mol­ecule A and 25.04 (7) and 27.85 (9)°, respectively, in mol­ecule B. An intra­molecular N—H⋯N hydrogen bond generates an S(6) ring in both mol­ecules. Mol­ecule A also features an intra­molecular C—H⋯O inter­action, which closes an S(6) ring. In the crystal, the mol­ecules are linked by N—H⋯O, N—H⋯N, O—H⋯O, O—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π inter­actions, generating a three-dimensional network.
doi:10.1107/S1600536813003371
PMCID: PMC3588555  PMID: 23476559
2.  Ethyl 4-{[1-(2,4-dichloro­benz­yl)-1H-1,2,3-triazol-4-yl]meth­oxy}-8-(trifluoro­meth­yl)quinoline-3-carboxyl­ate 
In the title compound, C23H17Cl2F3N4O3, the triazole ring makes dihedral angles of 50.27 (6) and 82.78 (7)° with the quinoline ring system and the dichloro-substituted benzene ring. The dihedral angle between the quinoline and dichloro-substituted benzene rings is 38.17 (4)°. In the crystal, mol­ecules are linked via C—H⋯N, C—H⋯F and C—H⋯O hydrogen bonds into a three-dimensional network. The crystal is further consolidated by C—H⋯π contacts to the triazole ring and inversion-related π–π inter­actions between the benzene and pyridine rings of quinoline systems [centroid–centroid distance = 3.7037 (7) Å].
doi:10.1107/S1600536812039633
PMCID: PMC3470374  PMID: 23125787
3.  1-[3-(4-Fluoro­phen­yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C17H15FN2O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20 (5)°. In the crystal, a pair of C—H⋯O hydrogen bonds link neighbouring mol­ecules, forming an inversion dimer. The crystal structure is further consolidated by C—H⋯π inter­actions and by a π–π inter­action with a centroid–centroid distance of 3.7379 (6) Å.
doi:10.1107/S1600536812033971
PMCID: PMC3435661  PMID: 22969534
4.  (Z)-3-Benzyl-2-[(2-phenyl­cyclo­hex-2-en­yl)imino]-1,3-thia­zolidin-4-one 
The title compound, C22H22N2OS, exists in a Z configuration with respect to the N=C bond. The cyclo­hexene ring adopts a distorted sofa conformation. The thia­zolidine ring is essentially planar, with a maximum deviation of 0.030 (2) Å, and forms dihedral angles of 76.66 (6) and 74.55 (6)° with the terminal phenyl rings. The dihedral angle between the phenyl rings is 71.55 (7)°. In the crystal, a C—H⋯π inter­action is observed.
doi:10.1107/S1600536812033211
PMCID: PMC3415005  PMID: 22904992
5.  2-(4-Bromo­phen­yl)-N-(5-methyl­pyridin-2-yl)acetamide 
The asymmetric unit of the title compound, C14H13BrN2O, consists of two mol­ecules; the dihedral angles between the pyridine and benzene rings are 87.99 (9) and 84.28 (9)°. An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring in each mol­ecule. In the crystal, mol­ecules are linked via N—H⋯N and C—H⋯O hydrogen bonds into a three-dimensional network. The crystal structure also features weak π–π stacking inter­actrions between the benzene rings [centroid-to-centroid distance = 3.6829 (12) Å].
doi:10.1107/S1600536812032631
PMCID: PMC3414974  PMID: 22904961
6.  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.
doi:10.1107/S160053681203005X
PMCID: PMC3414299  PMID: 22904832
7.  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.
doi:10.1107/S1600536812027936
PMCID: PMC3394006  PMID: 22798871
8.  (Z)-3-(4-Bromo­phen­yl)-2-[(2-phenyl­cyclo­hex-2-en-1-yl)imino]-1,3-thia­zol­idin-4-one 
The title compound, C21H19BrN2OS, exists in a cis conformation with respect to the N=C bond [1.2602 (14) Å]. The cyclo­hexene ring adopts a distorted half-chair conformation and the C—N bond lies in an equatorial orientation. The thia­zolidine ring forms dihedral angles of 53.76 (7) and 57.22 (7)° with the benzene and bromo-substituted benzene rings, respectively. The dihedral angle between the benzene and bromo-substituted benzene rings is 76.06 (7)°. In the crystal, inversion dimers linked by pairs of C—H⋯O hydrogen bonds generate R 2 2(14) loops. The crystal is further consolidated by weak C—H⋯π inter­actions.
doi:10.1107/S1600536812024646
PMCID: PMC3393268  PMID: 22807825
9.  (Z)-3-(4-Chloro­phen­yl)-2-(2-phenyl­cyclo­hex-2-en-1-yl­imino)­thia­zolidin-4-one 
The title compound, C21H19ClN2OS, exists in a cis conformation with respect to the N=C bond [1.2608 (13) Å]. The cyclo­hexene ring adopts a distorted half-chair conformation. The thia­zolidine ring is close to being planar (r.m.s. deviation = 0.057 Å) and makes dihedral angles of 62.92 (6) and 56.32 (6)°, respectively, with the benzene ring and the chloro-substituted benzene ring. The dihedral angle between the benzene ring and the chloro-substituted benzene ring is 72.91 (6)°. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯N hydrogen bonds into undulating sheets lying parallel to the bc plane. The crystal is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536812024294
PMCID: PMC3393272  PMID: 22807829
10.  (Z)-3-(4-Methyl­phen­yl)-2-[(2-phenyl­cyclo­hex-2-en-1-yl)imino]-1,3-thia­zol­idin-4-one 
The title compound, C22H22N2OS, exists in a cis conformation with respect to the N=C bond. The cyclo­hexene ring adopts a distorted sofa conformation. The thia­zolidine ring is essentially planar with a maximum deviation of 0.025 (2) Å and forms dihedral angles of 63.50 (7) and 57.52 (6)° with the benzene rings. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯N hydrogen bonds, generating R 2 2(8) ring motifs, and forming infinite chains along the c axis. The crystal is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536812021691
PMCID: PMC3379373  PMID: 22719571
11.  [2,6-Bis(biphenyl-4-yl)-4-hy­droxy-4-(pyridin-2-yl)cyclo­hexane-1,3-di­yl]bis­[(pyridin-2-yl)methanone]–butan-2-one (1/1) 
In the title solvate, C47H37N3O3·C4H8O, the cyclo­hexane ring adopts a chair conformation and the plane through its near coplanar atoms forms dihedral angles of 82.58 (7), 89.27 (7), 60.30 (8), 54.54 (7) and 72.03 (7)°, respectively, with the three pyridine rings and the two attached benzene rings. The rings of the biphenyl units are twisted from each other, making dihedral angles of 35.27 (7) and 45.41 (7)°. All the rings are in equatorial orientations in the cyclo­hexane ring, except for the C=O-bonded pyridine ring in position 1, which is axial. Intra­molecular O—H⋯N and C—H⋯O hydrogen bonds form one S(5) and three S(6) ring motifs. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds into a chain along the c axis. The crystal structure also features weak C—H⋯π inter­actions and aromatic π–π stacking [centroid–centroid distances = 3.5856 (10) and 3.7090 (9) Å].
doi:10.1107/S1600536812019241
PMCID: PMC3379237  PMID: 22719435
12.  4-Methyl­benzoic acid–N′-[(E)-4-methyl­benzyl­idene]pyridine-4-carbohydrazide–water (1/1/1) 
In the title hydrated 1:1 adduct, C8H8O2·C14H13N3O·H2O, the Schiff base mol­ecule exists in an E conformation with respect to the N=C bond [1.2843 (13) Å] and the dihedral angle between the pyridine ring and the benzene ring is 1.04 (5)°. In the crystal, mol­ecules are linked by N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds into sheets lying parallel to the ab plane. The crystal structure also features π–π inter­actions with centroid–centroid distances of 3.6224 (6) and 3.7121 (6) Å.
doi:10.1107/S1600536812016868
PMCID: PMC3344602  PMID: 22590364
13.  N-(3,4-Difluoro­phen­yl)-2,2-diphenyl­acetamide 
In the title compound, C20H15F2NO, the mean plane of the acetamide group makes dihedral angles of 88.26 (6), 78.30 (7) and 9.83 (6)° with the two terminal benzene rings and difluoro-substituted benzene ring, respectively. One F atom is disordered over two orientations rotated by 180°, with a site-occupancy ratio of 0.557 (2):0.443 (2). An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds into chains along the c axis. The crystal structure is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536812014675
PMCID: PMC3344483  PMID: 22590245
14.  2,2-Diphenyl-N-(1,3-thia­zol-2-yl)acetamide 
In the title mol­ecule, C17H14N2OS, the mean plane of the acetamide group forms dihedral angles of 75.79 (5), 81.85 (6) and 12.32 (5)° with the two phenyl rings and the thia­zole ring, respectively. In the crystal, N—H⋯N hydrogen bonds link pairs of mol­ecules into inversion dimers with R 2 2(8) ring motifs. The crystal packing is further stabilized by C—H⋯π inter­actions and by π–π inter­actions with a centroid–centroid distance of 3.6977 (5) Å.
doi:10.1107/S1600536812013840
PMCID: PMC3344455  PMID: 22590217
15.  3-Chloro-4-methyl­quinolin-2(1H)-one 
The title compound, C10H8ClNO, is almost planar (r.m.s. deviation for the 13 non-H atoms = 0.023 Å). In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) rings. Weak aromatic π–π stacking inter­actions [centroid–centroid distance = 3.7622 (12) Å] also occur.
doi:10.1107/S1600536812009889
PMCID: PMC3344004  PMID: 22589913
16.  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
17.  1-(6-Chloro-1,3-benzothia­zol-2-yl)hydrazine 
The asymmetric unit of the title compound, C7H6ClN3S, consists of two crystallographically independent mol­ecules (A and B). The dihedral angle between the benzothia­zole ring system and the hydrazine group is 8.71 (6)° in mol­ecule A and 7.16 (6)° in mol­ecule B. The N—N—C—N and N—N—C—S torsion angles involving the hydrazine group are 170.89 (9) and −9.96 (13)°, respectively, in mol­ecule A and 172.50 (9) and −7.43 (13)°, respectively, in mol­ecule B. In the crystal, neighbouring mol­ecules are connected via pairs of N—H⋯N hydrogen bonds, generating R 2 2(8) ring motifs, and are connected further by N—H⋯N hydrogen bonds into sheets lying parallel to the ab plane. The crystal studied was an inversion twin, the refined ratio of the twin components being 0.50 (3):0.50 (3).
doi:10.1107/S1600536812005442
PMCID: PMC3295472  PMID: 22412583
18.  3-(3-Cyano­benz­yl)-1-methyl-1H-imidazol-3-ium hexa­fluoro­phosphate 
In the title compound, C12H12N3 +·PF6 −, the hexa­fluoro­phosphate anion is disordered over two orientations with refined site occupancies of 0.8071 (17) and 0.1929 (17). The dihedral angle between the imidazole and benzene rings in the cation is 71.26 (7)°. In the crystal, the cations and anions are linked by C—H⋯F and C—H⋯N hydrogen bonds into a three-dimensional network.
doi:10.1107/S1600536812001882
PMCID: PMC3275236  PMID: 22347092
19.  Ethyl 1-(2,4-dichloro­benz­yl)-4-oxo-7-trifluoro­meth­yl-1,4-dihydro­quinoline-3-carboxyl­ate 
In the title compound, C20H14Cl2F3NO3, the trifluromethyl group is disordered over two sets of sites in a 0.784 (10):0.216 (10) ratio. The quinoline ring system is essentially planar with a maximum deviation of 0.058 (2) Å for the N atom and forms dihedral angles of 89.23 (11) and 8.13 (17)°, respectively with the mean planes of the benzene ring and the carboxyl­ate group. In the crystal, pairs of weak C—H⋯O and C—H⋯F hydrogen bonds link mol­ecules into centrosymmetric dimers. The crystal structure is further stabilized by weak π–π [centroid–centroid distance = 3.624 (2) Å] inter­actions.
doi:10.1107/S1600536812001249
PMCID: PMC3275192  PMID: 22347048
20.  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
21.  4-(4-Bromo­phen­yl)-1-(2,6-difluoro­benz­yl)-3-(3,4,5-trimeth­oxy­phen­yl)-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C24H20BrF2N3O3S, the triazole ring (r.m.s. deviation = 0.0107 Å) makes dihedral angles of 28.18 (14), 63.76 (14) and 77.01 (18)°, respectively, with the trimeth­oxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta meth­oxy groups are roughly coplanar with their ring [displacements = −0.289 (4) and 0.083 (7) Å], whereas the C atom of the para group is displaced [1.117 (3) Å]. In the crystal, inversion dimers linked by two pairs of C—H⋯O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R 2 2(8).
doi:10.1107/S1600536811052330
PMCID: PMC3254440  PMID: 22259587
22.  1-(6-Fluoro-1,3-benzothia­zol-2-yl)-3-phenyl-1H-pyrazole-4-carbaldehyde 
The asymmetric unit of the title compound, C17H10FN3OS, consists of two crystallographically independent mol­ecules. In one mol­ecule, the pyrazole ring makes dihedral angles of 6.51 (7) and 34.02 (9)°, respectively, with the terminal 1,3-benzothia­zole ring system and the phenyl ring, while in the other mol­ecule these values are 6.41 (8) and 23.06 (9)°. In the crystal, the molecules are linked by weak π–π [centroid–centroid distance = 3.7069 (10) Å] and C—H⋯π inter­actions.
doi:10.1107/S1600536811049634
PMCID: PMC3239088  PMID: 22199936
23.  2-(4-Bromo­phen­yl)-2-oxoethyl 2-methyl­benzoate 
In the title compound, C16H13BrO3, the dihedral angle formed between the bromo- and methyl-substituted benzene rings is 66.66 (8)°. In the crystal, mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to the ac plane. The crystal packing is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536811044564
PMCID: PMC3247503  PMID: 22220121

Results 1-23 (23)