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1.  (R)-2-Cyano-N-(1-phenyl­eth­yl)acetamide 
In the title compound, C11H12N2O, the dihedral angle between the acetamide group and the benzene ring is 68.7 (1)°. In the crystal, N—H⋯O and weak C—H⋯O hydrogen bonds link the mol­ecules into chains along the a-axis direction.
doi:10.1107/S1600536813008131
PMCID: PMC3647851  PMID: 23723817
2.  Ethyl 2-(quinolin-8-yl­oxy)acetate monohydrate 
In the title compound, C13H13NO3·H2O, the dihedral angle between the ethyl ester group [C—C—O—C(=O); maximum deviation = 0.003 (2) Å] and the quinoline ring system is 7.94 (12)°. The water solvent mol­ecule is linked to the title mol­ecule via O—H⋯O and O—H⋯N hydrogen bonds. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains propagating along [100].
doi:10.1107/S1600536813008106
PMCID: PMC3629657  PMID: 23634144
3.  5-Bromo-2-chloro­pyrimidin-4-amine 
In the title compound, C4H3BrClN3, the pyrimidine ring is essentially planar (r.m.s. deviation from the plane = 0.087 Å). In the crystal, pairs of N—H⋯N hydrogen bonds connect the mol­ecules into inversion dimers; these are connected by further N—H⋯N hydrogen bonds into a two-dimensional framework parallel to the bc plane.
doi:10.1107/S1600536813007228
PMCID: PMC3629628  PMID: 23634115
4.  2-[(Dimethyl­amino)­methyl­idene]propane­dinitrile 
In the title moleclue, C6H7N3, the mean plane of the dimethyl­amino group [maximum deviation = 0.006 (2) Å] forms a dihedral angle of 7.95 (18)° with the mean plane of the propane­dinitrile fragment [maximum deviation = 0.008 (2) Å]. In the crystal, weak C—H⋯N hydrogen bonds link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536813004960
PMCID: PMC3588480  PMID: 23476604
5.  2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoro­meth­yl)phen­yl]-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile 
In the title mol­ecule, C19H17F3N2O2, the fused cyclo­hexene and pyran rings adopt sofa and flattened boat conformations, respectively. The four essentially planar atoms of the pyran ring [maximum deviation = 0.008 (2) Å] form a dihedral angle of 88.13 (9)° with the benzene ring. The F atoms of the trifluoro­methyl group were refined as disordered over three sets of sites in a 0.507 (7):0.330 (7):0.163 (3) ratio. In the crystal, mol­ecules are connected into inversion dimers via pairs of N—H⋯N hydrogen bonds and these dimers are further linked by N—H⋯O hydrogen bonds into a two-dimensional network parallel to (100).
doi:10.1107/S1600536813004522
PMCID: PMC3588544  PMID: 23476593
6.  9-(3,4-Dimeth­oxy­phen­yl)-3,3,6,6-tetra­methyl-1,2,3,4,5,6,7,8,9,10-deca­hydro­acridine-1,8-dione 
The asymmetric unit of the title compound, C25H31NO4, contains two independent mol­ecules. In one mol­ecule, the benzene ring and an attached meth­oxy group were refined as disordered over two sets of sites in a 0.65 (4): 0.35 (4) ratio. In both mol­ecules, the central ring of the acridinedione system adopts a flattened boat conformation. The four essentially planar atoms of this ring [maximum deviations = 0.006 (5) Å in both mol­ecules] forms dihedral angles of 86.8 (2) and 87.6 (2)°, respectively, with the major and minor components in the disordered benzene ring and 87.3 (2)° with the benzene ring in the fully ordered mol­ecule. The two outer rings of the acridinedione system adopt sofa conformations in both mol­ecules. In the crystal, N—H⋯O hydrogen bonds form two independent chains along [100]. C—H⋯O hydrogen bonds link the chains, forming a three-dimensional network.
doi:10.1107/S1600536813002250
PMCID: PMC3569818  PMID: 23424564
7.  5-Benzoyl-4-(4-fluoro­phen­yl)-3,4-dihydro­pyrimidin-2(1H)-one 
In the title mol­ecule, C17H13FN2O2, the 3,4-dihydro­pyrimidine ring adopts a flattened sofa conformation with the flap atom (which bears the fluoro­phenyl substituent) deviating from the plane defined by the remaining five ring atoms by 0.281 (2) Å. This plane forms dihedral angles of 85.98 (6) and 60.63 (6)° with the 4-fluoro­phenyl and benzoyl-phenyl rings, respectively. The dihedral angle between the 4-fluoro­phenyl group and the benzene ring is 71.78 (6)°. In the crystal, N—H⋯O hydrogen bonds link mol­ecules into inversion dimers that are further connected by another N—H⋯O inter­action into a two-dimensional supra­molecular structure parallel to (101).
doi:10.1107/S1600536812052105
PMCID: PMC3569257  PMID: 23424480
8.  A second monoclinic polymorph of 4-[(E)-(4-benzyl­oxybenzyl­idene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one 
In the title compound, C25H23N3O2, the central benzene ring makes dihedral angles of 77.14 (8) and 87.7 (2)° with the terminal benzene rings and an angle of 1.9 (1)° with the pyrazolone ring. The benzene ring and the N atom of the pyrazole ring bearing the phenyl substituent are disordered over two sets of sites with an occupancy ratio of 0.71 (2):0.29 (2). The N atoms of the pyrazole ring have a pyramidal environment, the sums of the valence angles around them being 354.6 (3) and 352.0 (6)/349.5 (15)°. In the crystal, mol­ecules are packed into layers parallel to the ac plane. The other monoclinic polymorphic form was reported recently [Dutkiewicz et al. (2012 ▶). Acta Cryst. E68, o1324].
doi:10.1107/S1600536812050891
PMCID: PMC3588271  PMID: 23476378
9.  2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoro­meth­yl)phen­yl]-1,4,5,6,7,8-hexa­hydro­quinoline-3-carbonitrile 
In the title mol­ecule, C19H18F3N3O, the dihydro­pyridine and cyclo­hexene rings both adopt sofa conformations. The five essentially planar atoms of the dihydro­pyridine ring [maximum deviation = 0.039 (2) Å] form a dihedral angle of 88.19 (8)° with the benzene ring. The F atoms of the trifluoro­methyl group were refined as disordered over two sets of sites in a 0.840 (3):0.160 (3) ratio. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link mol­ecules into a two-dimensional network parallel to (100).
doi:10.1107/S1600536812050684
PMCID: PMC3588344  PMID: 23476367
10.  9-(4-Hy­droxy-3-meth­oxy­phen­yl)-3,3,6,6-tetra­methyl-1,2,3,4,5,6,7,8,9,10-deca­hydro­acridine-1,8-dione 
In the title mol­ecule, C24H29NO4, the central ring of the acridinedione system adopts a flat boat conformation and the four essentially planar atoms of this ring [maximum deviation = 0.001 (2) Å] form a dihedral angle of 85.99 (12)° with the benzene ring. The two outer rings of the acridinedione system adopt sofa conformations. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules, forming a two-dimensional network parallel to (100).
doi:10.1107/S1600536812050568
PMCID: PMC3588262  PMID: 23476363
11.  9-(3-Fluoro­phen­yl)-3,3,6,6-tetra­methyl-1,2,3,4,5,6,7,8,9,10-deca­hydro­acridine-1,8-dione 
In the title mol­ecule, C23H26FNO2, the central ring of the acridinedione system adopts a slight boat conformation and the four essentially planar atoms of this ring [maximum deviation = 0.019 (1) Å] form a dihedral angle of 89.98 (6)° with the benzene ring. The two outer rings of the acridinedione system adopt sofa conformations. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules, forming chains along [001].
doi:10.1107/S1600536812050556
PMCID: PMC3588345  PMID: 23476364
12.  N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfan­yl}-4-meth­oxy­phen­yl)benzene­sulfonamide 
The title compound, C22H23BrN4O3S2, crystallizes with two mol­ecules, A and B, in the asymmetric unit. In one of these, the meth­oxy group is disordered over two sets of sites in a 0.565 (9):0.435 (9) ratio. The benzene rings bridged by the sulfonamide group are tilted relative to each other by 37.4 (1) and 56.1 (1)° in mol­ecules A and B, respectively, while the dihedral angles between the sulfur-bridged pyrimidine and benzene rings are 72.4 (1) and 70.2 (1)° for A and B, respectively. The piperidine ring adopts a chair conformation in both mol­ecules. In the crystal, inversion dimers linked by pairs of N—H⋯N hydrogen bonds occur for both A and B; the dimers are linked into [010] chains by C—H⋯O hydrogen bonds. The crystal structure also features inversion-generated aromatic π–π stacking inter­actions between the pyrimidine rings for both mol­ecules [centroid–centroid distances = 3.412 (2) (mol­ecule A) and 3.396 (2) Å (mol­ecule B)].
doi:10.1107/S1600536812043668
PMCID: PMC3515297  PMID: 23284517
13.  3-Meth­oxy-2-[2-({[6-(trifluoro­meth­yl)pyridin-2-yl]­oxy}meth­yl)phen­yl]prop-2-enoic acid 
The title mol­ecule, C17H14F3NO4, consists of two nearly planar fragments, viz. the 2-benzyl­oxypyridine (r.m.s. deviation 0.016 Å) and (E)-3-meth­oxy­prop2-enoic (r.m.s. deviation 0.004 Å) units, which form a dihedral angle of 84.19 (7)°. In the crystal, pairs of O—H⋯O hydrogen bonds link mol­ecules into dimers that are further connected by C—H⋯O and C—H⋯F inter­actions into (001) layers. In addition, π–π stacking inter­actions are observed within a layer between the pyridine and benzene rings [centroid–centroid distance = 3.768 (2) Å]. The F atoms of the trifluoro­methyl group are disordered over two sets of sites in a 0.53 (4):0.47 (4) ratio.
doi:10.1107/S1600536812042316
PMCID: PMC3515258  PMID: 23284478
14.  3-[(2-Chloro-1,3-thia­zol-5-yl)meth­yl]-5-methyl-1,3,5-oxadiazinan-4-one 
In the title compound, C8H10ClN3O2S, the oxadiazinane ring is in a sofa conformation with the ring O atom deviating from the best plane of the remaining five atoms by 0.636 (2) Å. A short intra­molecular C-S⋯O=C contact [S⋯O 3.122 (2) Å, C—S⋯O 80.0 (2)°] is observed between the two mol­ecular fragments bridged by the methyl­ene group. In the crystal, C—H⋯O hydrogen bonds link mol­ecules, forming chains along the b axis.
doi:10.1107/S1600536812042031
PMCID: PMC3515215  PMID: 23284435
15.  (2E)-3-(Dimethyl­amino)-1-(4-fluoro­phen­yl)prop-2-en-1-one 
In the title compound, C11H12FNO, the dihedral angle between the prop-2-en-1-one group and the benzene ring is 19.33 (6)°. The configuration of the keto group with respect to the olefinic double bond is s-cis. In the crystal, the mol­ecules form dimers through aromatic π–π stacking inter­actions [centroid–centroid distance = 3.667 (1) Å] and are linked via C—H⋯O inter­actions into chains along the b axis.
doi:10.1107/S160053681204202X
PMCID: PMC3515216  PMID: 23284436
16.  Methyl (2E)-2-cyano-3-(dimethyl­amino)­prop-2-enoate 
In the title compound, C7H10N2O2, the dimethyl­amino group is twisted slightly relative to the acrylate fragment, forming a dihedral angle of 11.6 (1)°. In the crystal, molecules are linked via pairs of bifurcated C—H/H⋯O hydrogen bonds, forming inversion dimers, which are further connected by C—H⋯N hydrogen bonds into chains along the a-axis direction.
doi:10.1107/S1600536812042304
PMCID: PMC3515226  PMID: 23284446
17.  N-(4-Chloro­phen­yl)-4-meth­oxy­benzamide 
In the title compound, C14H12ClNO2, the mean plane through the amide group [–N—C=O–] forms dihedral angles of 27.55 (8) and 31.94 (7)° with the meth­oxy- and chloro-substituted benzene rings, respectively. The dihedral angle between the benzene rings is 59.24 (4)°. In the crystal, N—H⋯O and weak C—H⋯O hydrogen bonds link the mol­ecules into chains along the a axis.
doi:10.1107/S1600536812041384
PMCID: PMC3515183  PMID: 23284410
18.  N-[2-(5-Bromo-2-morpholin-4-ylpyrim­idin-4-ylsulfan­yl)-4-meth­oxy­phen­yl]-2,4,6-trimethyl­benzene­sulfonamide 
In the title compound, C24H27BrN4O4S2, the mol­ecule is twisted at the sulfonyl S atom with a C—S(O2)—N(H)—C torsion angle of 62.6 (3)°. The benzene rings bridged by the sulfonamide group are tilted to each other by a dihedral angle of 60.6 (1)°. The dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 62.7 (1)°. The morpholine ring adopts a chair conformation. The mol­ecular conformation is stabilized by a weak intra­molecular π–π stacking inter­action between the pyrimidine and the 2,4,6-trimethyl­benzene rings [centroid–centroid distance = 3.793 (2) Å]. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into a chain along the b axis.
doi:10.1107/S1600536812040792
PMCID: PMC3515169  PMID: 23284396
19.  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].
doi:10.1107/S1600536812038214
PMCID: PMC3470263  PMID: 23125707
20.  Ethyl 6-(4-bromo­phen­yl)-4-(4-fluoro­phen­yl)-2-oxocyclo­hex-3-ene-1-carboxyl­ate 
There are two independent mol­ecules in the asymmetric unit of the title compound, C21H18BrFO3, in which the dihedral angles between the fluoro­phenyl and bromo­phenyl groups are 77.0 (1) and 85.8 (1)°. In one of the mol­ecules, two methine C—H groups of the cyclo­hexene ring are disordered over two sets of sites in a 0.53 (2):0.47 (2) ratio. In both mol­ecules, the atoms of the ethyl group were refined as disordered over two sets of sites with occupancies of 0.67 (2):0.33 (2) and 0.63 (4):0.37 (4). The cyclo­hexene rings have slightly distorted sofa conformations in both mol­ecules. In the crystal, C—H⋯O inter­actions link mol­ecules into chains along the b axis.
doi:10.1107/S1600536812038202
PMCID: PMC3470264  PMID: 23125708
21.  N′-[(E)-4-Hy­droxy­benzyl­idene]-2-(naph­tha­len-2-yl­oxy)acetohydrazide 
The asymmetric unit of the title compound, C19H16N2O3, contains two independent mol­ecules in which the dihedral angles between the naphthalene ring system and the benzene ring are 10.0 (1) and 35.3 (1)°. In the crystal, mol­ecules are linked by N—H⋯O and O—H⋯O hydrogen bonds, forming a two-dimensional framework parallel to (001). Weak C—H⋯O and C—H⋯N hydrogen bonds complete a three-dimensional network.
doi:10.1107/S1600536812038408
PMCID: PMC3470300  PMID: 23125713
22.  N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfan­yl}-4-meth­oxy­phen­yl)-4-methyl­benzene­sulfonamide 
In the title compound, C23H25BrN4O3S2, the benzene rings bridged by the sulfonamide group are tilted relative to each other by 69.7 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 70.4 (1)°. The mol­ecular conformation is stabilized by a weak intra­molecular π–π stacking inter­action between the pyrimidine and the 4-methyl benzene rings [centroid–centroid distance = 3.633 (2) Å]. The piperidine ring adopts a chair conformation. In the crystal, mol­ecules are linked into inversion dimers by pairs of N—H⋯O hydrogen bonds.
doi:10.1107/S1600536812037257
PMCID: PMC3470193  PMID: 23125637
23.  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.
doi:10.1107/S1600536812036689
PMCID: PMC3435827  PMID: 22969673
24.  N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfan­yl}-4-meth­oxy­phen­yl)-2,4,6-trimethyl­benzene­sulfonamide 
In the title compound, C25H29BrN4O3S2, the benzene rings bridged by the sulfonamide group are tilted relative to each other by 63.9 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 64.9 (1)°. The mol­ecular conformation is stabilized by a weak intra­molecular π–π stacking inter­action between the pyrimidine and the 2,4,6-trimethyl­benzene rings [centroid–centroid distance = 3.766 (2) Å]. The piperidine ring adopts a chair conformation. In the crystal, mol­ecules are linked into inversion dimers by pairs of N—H⋯O hydrogen bonds and these dimers are further linked by C—H⋯O hydrogen bonds into chains propagating along [010].
doi:10.1107/S1600536812036185
PMCID: PMC3435802  PMID: 22969648
25.  2-Meth­oxy­imino-2-{2-[(2-methyl­phen­oxy)meth­yl]phen­yl}ethanol 
In the title compound, C17H19NO3, the dihedral angle between the benzene rings is 68.0 (1)°. The C—O—C—C torsion angle of the atoms joining these rings is 179.7 (2)°. The atoms of the methanol group were refined as disordered over two sets of sites with fixed occupancies of 0.86 and 0.14. The H atoms of the hy­droxy group in the major component are disordered over a further two sets of sites with equal occupancies. This is a necessary arrangement to allow for hydrogen bonding without unrealistic H⋯H contacts. In the crystal, O—H⋯N and O—H⋯O hydrogen bonds connect mol­ecules into chains along [001].
doi:10.1107/S160053681203499X
PMCID: PMC3435717  PMID: 22969588

Results 1-25 (51)