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1.  (2Z)-2-Benzyl­idene-4-n-butyl-3,4-di­hydro-2H-1,4-benzo­thia­zin-3-one 
In the title compound, C19H19NOS, the six-membered hetero­cyclic ring of the benzo­thia­zine fragment exhibits a screw boat conformation. The plane of the fused benzene ring makes a dihedral angle of 72.38 (12)° with that of the terminal phenyl ring, and is nearly perpendicular to the mean plane formed by the atoms through the n-butyl chain, as indicated by the dihedral angle of 88.1 (2)°. In the crystal, mol­ecules are linked by C—H⋯O inter­actions to form supra­molecular chains along [110].
doi:10.1107/S160053681401054X
PMCID: PMC4051051  PMID: 24940264
2.  4-(Prop-2-yn­yl)-2H-1,4-benzo­thia­zin-3(4H)-one 
In the title compound, C11H9NOS, the six-membered heterocycle of the benzo­thia­zine fragment exhibits a screw-boat conformation. The benzene ring makes a dihedral angle of 79.4 (1)° with the mean plane through the prop-2-ynyl chain and the ring N atom. In the crystal, mol­ecules are linked by C—H⋯O inter­actions of the acetyl­enic C—H group towards the carbonyl O atom of a neighbouring mol­ecule, forming zigzag chains running along the b-axis direction.
doi:10.1107/S160053681400943X
PMCID: PMC4050998  PMID: 24940228
3.  (2Z)-2-Benzyl­idene-4-(prop-2-yn-1-yl)-2H-1,4-benzo­thia­zin-3(4H)-one 
The mol­ecule of the title compound, C18H13NOS, is build up from two fused six-membered rings, with the heterocyclic component linked to a benzyl­idene group and to a prop-2-yn-1-yl chain. The six-membered heterocycle adopts a distorted screw-boat conformation. The prop-2-yn-1-yl chain is almost perpendicular to the mean plane through benzo­thia­zine as indicated by the C—N—C—C torsion angle of 86.5 (2)°. The dihedral angle between the benzene rings is 47.53 (12)°. There are no specific inter­molecular inter­actions in the crystal packing.
doi:10.1107/S1600536814009179
PMCID: PMC4011274  PMID: 24860405
4.  1-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth­yl]indoline-2,3-dione 
In the title compound, C18H14N4O2, the triazole ring makes dihedral angles of 77.32 (8) and 75.56 (9)°, respectively, with the indoline residue and the terminal phenyl group. In the crystal, mol­ecules are linked by C—H⋯N hydrogen bonds into tapes parallel to the b axis. The tapes are linked together by π–π inter­actions between triazole rings [inter-­centroid distance = 3.4945 (9) Å].
doi:10.1107/S1600536814008423
PMCID: PMC4011308  PMID: 24860387
5.  4-[(1-Benzyl-1,2,3-triazol-5-yl)meth­yl]-2H-1,4-benzo­thia­zin-3(4H)-one 
The asymmetric unit of the title compound, C18H16N4OS, contains two independent mol­ecules of similar conformation, the most relevant difference being the dihedral angle formed by the benzene rings [57.8 (2) and 52.7 (2)°]. The six-membered heterocycle of the benzo­thia­zine fragment exhibits a screw-boat conformation in both mol­ecules. The plane through the triazole ring is nearly perpendicular to those through the fused and terminal benzene rings [dihedral angles of 74.2 (2) and 83.2 (2)° in one mol­ecule, and 77.8 (2) and 82.9 (2)° in the other]. In the crystal, mol­ecules are linked by C—H⋯N and C—H⋯O hydrogen bonds into chains parallel to the a-axis direction. The crystal used was a non-merohedral twin, the refined ratio of twin components being 0.85 (10):15 (10).
doi:10.1107/S1600536814003900
PMCID: PMC3998426  PMID: 24765048
6.  3-(2,3-Dioxoindolin-1-yl)propane­nitrile 
The asymmetric unit of the title compound, C11H8N2O2, contains two independent mol­ecules (A and B). Each mol­ecule is build up from fused five- and six-membered rings with the former linked to a cyano­ethyl group. The indoline ring and two carbonyl O atoms of each mol­ecule are nearly coplanar, with the largest deviations from the mean planes being 0.0198 (9) (mol­ecule A) and 0.0902 (9) Å (mol­ecule B), each by a carbonyl O atom. The fused ring system is nearly perpendicular to the mean plane passing through the cyano­ethyl chains, as indicated by the dihedral angles between them of 69.72 (9) (mol­ecule A) and 69.15 (9)° (mol­ecule B). In the crystal, mol­ecules are linked by C—H⋯O and π–π [inter­centroid distance between inversion-related indoline (A) rings = 3.6804 (7) Å] inter­actions into a double layer that stacks along the a-axis direction.
doi:10.1107/S1600536814003985
PMCID: PMC3998493  PMID: 24765047
7.  Bis(1-benzyl-1H-benzimidazole-κN 3)di­chlorido­zinc 
In the title compound, [ZnCl2(C14H12N2)2], the ZnII atom exhibits a distorted tetra­hedral coordination geometry involving two chloride anions and two N-atom donors from 1-benzyl-1H-benzimidazole ligands. In both ligands, the benzyl and benzimidazole rings are nearly perpendicular [dihedral angles = 81.7 (2) and 81.5 (2)°]. The two benzimidazole systems are essentially planar [maximum deviations = 0.015 (3) and 0.020 (2) Å] and form a dihedral angle of 78.09 (8)°. In the crystal, centrosymmetrically related mol­ecules are linked by pairs of C—H⋯Cl hydrogen bonds into chains parallel to the a axis.
doi:10.1107/S1600536814002840
PMCID: PMC3998485  PMID: 24764954
8.  4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth­yl]-2H-1,4-benzo­thia­zin-3(4H)-one 
In the title compound, C18H16N4OS, the six-membered heterocycle of the benzo­thia­zine fragment exhibits a screw-boat conformation. The dihedral angles between the plane through the triazole ring and those through the fused and terminal benzene rings are 76.68 (11) and 71.0 (1)°, respectively; the benzene rings are nearly perpendicular [dihedral angle = 79.6 (1)°]. In the crystal, mol­ecules are linked by C—H⋯N and C—H⋯O inter­actions, forming a three-dimensional network.
doi:10.1107/S1600536814000786
PMCID: PMC3998319  PMID: 24764880
9.  Ethyl 2-{5-[(3-oxo-3,4-di­hydro-2H-1,4-benzo­thia­zin-4-yl)meth­yl]-1H-1,2,3-triazol-1-yl}acetate 
In the title compound, C15H16N4O3S, the six-membered heterocycle of the benzo­thia­zine fragment exhibits a screw boat conformation. The dihedral angle between the planes through the triazole ring and the benzene ring fused to the 1,4-thia­zine ring is 62.98 (11)°. The mean plane formed by the atoms belonging to the acetate group is nearly perpendicular to the triazole ring [dihedral angle = 74.65 (12)°]. In the crystal, mol­ecules are linked by pairs of C—H⋯O inter­actions, forming dimeric aggregates.
doi:10.1107/S1600536813034697
PMCID: PMC3998284  PMID: 24764845
10.  1-Octylindoline-2,3-dione 
In the title compound, C16H21NO2, the indoline ring and the two ketone O atoms are approximately coplanar, the largest deviation from the mean plane being 0.063 (2) Å. The mean plane through the fused ring system is nearly perpendicular to the mean plane passing through the 1-octyl chain [dihedral angle = 77.53 (17)°]. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536813031383
PMCID: PMC3885059  PMID: 24454235
11.  4-Benzyl­sulfanyl-1H-pyrazolo­[3,4-d]pyrimidine 
The pyrazolo­[3,4-d]pyrimidine ring system of the title compound, C12H10N4S, is essentially planar [maximum deviation = 0.025 (1) Å for the C atom bearing the S atom] and almost perpendicular to the phenyl ring [dihedral angle = 71.42 (6)°]. In the crystal, mol­ecules are linked via pairs of N—H⋯N hydrogen bonds, forming inversion dimers.
doi:10.1107/S160053681302789X
PMCID: PMC3884315  PMID: 24454091
12.  1-Allyl-3-benzyl-1H-benzimidazol-2(3H)-one 
In the title compound, C17H16N2O, the fused benzimidazol-2(3H)-one system is essentially planar, the largest deviation from the mean plane being 0.006 (2) Å for the carbonyl C atom. Its mean plane is almost perpendicular to the benzyl plane and to the allyl group, making dihedral angles of 80.6 (1) and 77.4 (3)°, respectively. The benzyl group and the allyl subsituent lie on opposite sides of the fused ring system. In the crystal, mol­ecules are linked by bifurcated C—H⋯O hydrogen bonds in which the carbonyl O atom acts as accepter to two aromatic C—H groups, forming a two-dimensional network parallel to (001).
doi:10.1107/S1600536813023568
PMCID: PMC3884391  PMID: 24427099
13.  N′-Phenyl-N′-[3-(2,4,5-triphenyl-2,5-di­hydro-1H-pyrazol-3-yl)quinoxalin-2-yl]benzohydrazide 
The mol­ecule of the title compound, C42H32N6O, is built up from one pyrazole ring linked to three phenyl rings and to an approximately planar [maximum deviation = 0.0455 (15) Å] quinoxaline system connected to a phenyl­benzohydrazide group. The pyrazole ring assumes an envelope conformation, the C atom attached to the quinoxalin-3-yl ring system being the flap atom. The dihedral angle between the two phenyl rings of the phenyl­benzohydrazide group is of 58.27 (9)°. The mean plane through the pyrazole ring is nearly perpendicular to the quinoxaline ring system and to the phenyl ring attached to the opposite side, forming dihedral angles of 82.58 (7) and 87.29 (9)°, respectively. An intra­molecular C—H⋯O hydrogen bond is present. In the crystal, mol­ecules are linked by pairs of N—H⋯N hydrogen bonds, forming inversion dimers, which are further connected by C—H⋯N hydrogen bonds into chains parallel to the b axis.
doi:10.1107/S1600536813020035
PMCID: PMC3793807  PMID: 24109394
14.  N′-(3-Sulfanyl­idene-3,4-di­hydro­quinoxalin-2-yl)benzohydrazide di­methyl­formamide monosolvate 
The 2-sulfanyl­idene-3,4-di­hydro­quinoxalin-2-yl ring system of the title solvate, C15H12N4OS·C3H7NO, is essentially planar, the maximum deviation from the mean plane being 0.024 (2) Å for the thione C atom. The mean plane through the fused-ring system is almost perpendicular to the terminal phenyl ring, as indicated by the dihedral angle of 70.05 (8)°. In the crystal, the main and solvent mol­ecules are linked by N—H⋯O hydrogen bonds, forming a layer parallel to (010).
doi:10.1107/S1600536813019181
PMCID: PMC3793763  PMID: 24109350
15.  5-Nitro-1,3-bis­(prop-2-yn­yl)-1H-1,3-benzimidazol-2(3H)-one 
The title compound, C13H9N3O3, crystallizes with two identical but differently oriented mol­ecules in the asymmetric unit, the dihedral angle between the fused-ring systems of the two molecules being 64.39 (7)°. The two prop-2-ynyl chains are located on opposite sides of the mol­ecule and are nearly perpendicular to the fused ring plane, as indicated by the C—N—C—C torsion angles in the range 106.0 (3)–113.4 (3)°. In the crystal, the two mol­ecules are linked through C—H⋯O hydrogen bonds into dimers, which are subsequently linked by further C—H⋯O inter­actions, building a three-dimensional network.
doi:10.1107/S1600536813016814
PMCID: PMC3770420  PMID: 24046705
16.  6-Bromo-1,3-bis­[(1,3-dioxolan-2-yl)meth­yl]-1H-imidazo[4,5-b]pyridin-2(3H)-one 
In the title compound, C14H16BrN3O5, the N atoms adjacent to the carbonyl group in the five-membered ring are substituted by (1,3-dioxolan-2-yl)methyl groups. The fused ring system is essentially planar, with the largest deviation from the mean plane being 0.014 (2) Å for the C atom bearing the Br atom. The first oxolane ring, attached on the side of the N atom belonging to the pyridine ring, has an envelope conformation with one of the O atoms as the flap, whereas the second oxolane ring displays a twisted boat conformation. The two oxolane rings display envelope and twisted boat conformations. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, building chains parallel to the a-axis direction.
doi:10.1107/S1600536813014591
PMCID: PMC3772466  PMID: 24046609
17.  3-Benzyl-6-bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one 
The fused imidazole and pyridine rings in the title compound, C13H10BrN3O, are linked to a benzyl group. The fused ring system is essentially planar, the largest deviation from the mean plane being 0.006 (2) Å. The phenyl ring is not coplanar with the fused ring system, as indicated by the dihedral angle of 67.04 (12)°. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers.
doi:10.1107/S1600536813013780
PMCID: PMC3685101  PMID: 23795120
18.  1-(Prop-2-en-1-yl)-3-{[3-(pyridin-4-yl)-4,5-di­hydro­isoxazol-5-yl]meth­yl}-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione 
The fused five- and three six-membered rings of the anthra[1,2-d]imidazole­trione part of the title compound, C27H20N4O4, show two different substituents at the imidazole N atoms, viz. an allyl group and a [3-(pyridin-4-yl)-4,5-di­hydro­isoxazol-5-yl]methyl group. The fused-ring system is approximately planar [r.m.s. deviation = 0.232 (2) Å], but is slightly buckled along the common edge of the two pairs of adjacent rings, with a dihedral angle between them of 11.17 (6)°. The isoxazole ring makes dihedral angles of 27.2 (2) and 12.7 (2)° with the imidazole and pyridine rings, respectively. Weak C—H⋯O and C—H⋯N hydrogen bonds ensure the cohesion of the crystal structure, forming a three-dimensional network.
doi:10.1107/S160053681301369X
PMCID: PMC3685089  PMID: 23795108
19.  N-(2-Bromo-4-methyl­phen­yl)-2-(5-methyl-2-phenyl­pyrazolo­[1,5-a]pyrimidin-7-yl)acetamide 
The fused pyrazole and pyrimidine rings in the title compound, C22H19BrN4O, are almost coplanar, their planes being inclined to one another by 2.08 (13)°. The dihedral angles formed by the mean plane of the fused ring system and the phenyl and benzene rings are 16.21 (4) and 82.84 (4)°, respectively. An intra­molecular N—H⋯N hydrogen bond is observed. In the crystal, mol­ecules form inversion dimers via pairs of C—H⋯O hydrogen bonds. π–π inter­actions, with centroid–centroid distances of 3.4916 (9) Å, connect the dimers into a three-dimensional network.
doi:10.1107/S1600536813011811
PMCID: PMC3684917  PMID: 23795019
20.  Ethyl 7-methyl-2-phenyl­pyrazolo­[1,5-a]pyrimidine-5-carboxyl­ate 
The fused pyrazole and pyrimidine rings in the title compound, C16H15N3O2, are almost coplanar, being inclined to one another by 1.31 (12)°. The mean plane of this fused ring system is nearly coplanar with the phenyl ring, as indicated by the dihedral angle between their planes of 1.31 (12)°. The fused-ring system and the phenyl ring are nearly coplanar, as indicated by the dihedral angle of 1.27 (10)°. In the crystal, mol­ecules form inversion dimers via pairs of C—H⋯O hydrogen bonds. C—H⋯N inter­actions connect the dimers into a three-dimensional network. In addition, π–π contacts are observed, with centroid–centroid distances of 3.426 (2) Å.
doi:10.1107/S1600536813009902
PMCID: PMC3648271  PMID: 23723891
21.  7-Chloro-5-methyl-2-phenyl­pyrazolo­[1,5-a]pyrimidine 
The fused pyrazole and pyrimidine rings in the title compound, C13H10ClN3, are almost coplanar, their planes being inclined to one another by 0.8 (2)°. The mean plane of the fused ring system is nearly coplanar with the phenyl ring, as indicated by the dihedral angle between their planes of 9.06 (7)°.
doi:10.1107/S1600536813009896
PMCID: PMC3648278  PMID: 23723898
22.  Ethyl 2-oxo-3-(3-phthalimidoprop­yl)-2,3-dihydro-1H-1,3-benzimidazole-1-carboxyl­ate 
In the title compound, C21H19N3O5, the phthalimide and benzamidazole ring systems are linked by a propyl chain. The benzamidazole unit also carries an eth­oxy­carbonyl substit­uent. The phthalimido and benzimidazole ring systems are essentially planar, the maximum deviations from their mean planes being 0.008 (2) and 0.020 (2) Å, respectively. The two ring systems are almost orthogonal to one another, making a dihedral angle of 82.37 (8)°. In the crystal, C—H⋯O hydrogen bonds and C—H⋯π contacts stack the mol­ecules along the b axis.
doi:10.1107/S1600536813008325
PMCID: PMC3647841  PMID: 23723807
23.  3-[2-(3-Phenyl-2-oxo-1,2-di­hydro­quin­oxalin-1-yl)eth­yl]-1,3-oxazolidin-2-one 
The di­hydro­quinoxaline ring system of the title mol­ecule, C19H17N3O3, is approximately planar [maximum deviation = 0.050 (2) Å], the dihedral angle between the planes through the two fused rings being 4.75 (8)°. The mean plane through the fused-ring system forms a dihedral angle of 30.72 (5)° with the attached phenyl ring. The mol­ecular conformation is enforced by C—H⋯O hydrogen bonds. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536813008702
PMCID: PMC3647858  PMID: 23723824
24.  1-Allyl-5-nitro-1H-benzimidazol-2(3H)-one 
The benzimidazolone residue in the title mol­ecule, C10H9N3O3, is almost planar, with the largest deviation from the mean plane being 0.016 (2) Å for the C atom linked to the nitro group. This plane is nearly perpendicular to the 1-allyl chain as indicated by the C—N—C—C torsion angle of 90.9 (3)°. The fused-ring system makes a dihedral angle of 5.6 (3)° with the nitro group, leading to a synperiplanar conformation. In the crystal, zigzag supra­molecular chains are formed along the a axis by N—H⋯O hydrogen bonds.
doi:10.1107/S1600536813004790
PMCID: PMC3588436  PMID: 23476602
25.  1-(4-Methyl­benz­yl)-1H-benzimidazol-2(3H)-one 
In the title compound, C15H14N2O, the fused five- and six-membered ring system is essentially planar, the maximum deviation from the mean plane being 0.009 (1) Å. The benzimidazol-2(3H)-one residue is nearly perpendicular to the benzyl ring, forming a dihedral angle of 77.41 (6)°. In the crystal, inversion dimers are formed by pairs of N—H⋯O hydrogen bonds; these dimers are linked by weak C—H⋯O inter­actions into a two-dimensional array in the (102) plane.
doi:10.1107/S1600536812050726
PMCID: PMC3588251  PMID: 23476384

Results 1-25 (153)