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1.  2,4,6-Tri­nitro­phenyl 3-bromo­benzoate 
In the title picryl-substituted ester, C13H6BrN3O8, the mean plane of the central ester C–O–C(=O)–C fragment (r.m.s. deviation= 0.0186 Å) is rotated by 84.73 (7)° and 19.92 (12)° to the picryl and phenyl rings, respectively. In the crystal, the mol­ecules are linked by C—H⋯O inter­actions, forming centrosymmetric dimers enclosing R 2 2(10) and R 2 2(22) ring motifs along [001] and further helical chains of dimers enclosing R 2 2(10) ring motifs along [010].
doi:10.1107/S1600536814010952
PMCID: PMC4051004  PMID: 24940266
2.  2-[(1-Oxidopyridin-4-yl)sulfan­yl]benzoic acid 
In the title compound, C12H9NO3S, the dihedral angle between the pyridine and benzene rings is 83.93 (7)°. In the crystal, pairs of O—H⋯O hydrogen bonds link the molecules, forming inversion dimers with graph-set notation R 2 2(22). These dimers are in turn linked by weak C—H⋯O hydrogen bonds along [100], forming R 2 2(8) rings.
doi:10.1107/S1600536814009854
PMCID: PMC4051023  PMID: 24940231
3.  N-(2-Nitro­phen­yl)thio­phene-2-carbox­amide 
The title compound, C11H8N2O3S, shows two mol­ecules per asymmetric unit, with the dihedral angles between the benzene and thio­phene rings of 13.53 (6) and 8.50 (5)° being a notable difference between them. An intra­molecular N—H⋯O hydrogen-bond in each mol­ecule generates an S(6) ring motif. The crystal packing shows no classical hydrogen bonds with the mol­ecules being packed to form weak C—H⋯O and C—H⋯S inter­actions leading to R 2 2(9) and R 4 4(25) rings which are edge-shared, giving layers parallel to (010).
doi:10.1107/S160053681400912X
PMCID: PMC4011230  PMID: 24860404
4.  3-(Di­phenyl­amino)­isobenzo­furan-1(3H)-one 
In the title isobenzo­furan­one derivative, C20H15NO2, the planar fused-ring system (r.m.s. deviation for the 10 fitted atoms = 0.031 Å) forms dihedral angles of 63.58 (6) and 63.17 (8)° with the N-bound phenyl rings; the dihedral angle between the planes of these phenyl rings is 85.92 (7)°. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions, involving both O atoms, forming helical supra­molecular chains along [001].
doi:10.1107/S1600536814006266
PMCID: PMC3998613  PMID: 24826181
5.  4-Bromo-N-(2-nitro­phen­yl)benzamide 
The title nitro­phenyl benzamide, C13H9BrN2O3, with two mol­ecules in the asymmetric unit, has dihedral angles of 16.78 (15) and 18.87 (14)° between the benzene rings. An intra­molecular N—H⋯O hydrogen bond is observed in each mol­ecule. In the crystal, the molecules are linked by weak C—H⋯O inter­actions; halogen–halogen inter­actions are also observed [Br⋯Br = 3.4976 (7) Å]. These inter­actions form R 2 2(10), R 2 2(15) and R 6 6(32) edge-fused rings along [010].
doi:10.1107/S1600536814003298
PMCID: PMC3998505  PMID: 24765035
6.  4-Formyl-2-nitro­phenyl benzoate 
In the title nitroaryl benzoate derivative, C14H9NO5, the aromatic rings form a dihedral angle of 46.37 (8)°. The central ester moiety, —C—(C=O)—O—, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0283 Å) and forms a dihedral angle of 54.06 (9)° with the 4-formyl-2-nitro­phenyl ring and 7.99 (19)° with the benzoate ring. In the crystal, mol­ecules are inter­twined by weak C—H⋯O inter­actions, forming helical chains along [100].
doi:10.1107/S1600536814002694
PMCID: PMC3998475  PMID: 24764983
7.  3,4-Di­methyl­phenyl benzoate 
In the title compound, C15H14O2, the terminal rings form a dihedral angle of 52.39 (4)°. The mean plane of the central ester group [r.m.s. deviation = 0.0488 Å] is twisted away from the benzene and phenyl rings by 60.10 (4) and 8.67 (9)°, respectively. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming C(6) chains which run along [100].
doi:10.1107/S1600536814001299
PMCID: PMC3998344  PMID: 24764905
8.  2,2′-(1,4-Phenyl­ene)bis­(propane-2,2-di­yl) bis­(benzodi­thio­ate) 
The title compound, C26H26S4, shows a dihedral angle of 76.64 (15)° between the central and peripheral benzene rings. An inversion center is located at the centroid of the thio­benzoyl ring. In the crystal, weak C—H⋯S inter­actions form C(5) chains along [001]. There are no classical hydrogen bonds.
doi:10.1107/S160053681303465X
PMCID: PMC3998285  PMID: 24764846
9.  4-Formyl-2-nitro­phenyl 3-nitro-2-methyl­benzoate 
In the title formyl nitro aryl benzoate derivative, C15H10N2O7, the benzene rings form a dihedral angle of 4.96 (3)°. The mean plane of the central ester group, C—O—C–(=O)—C (r.m.s. deviation = 0.0484 Å), is twisted away from the formyl nitro aryl and benzoate rings by 46.61 (5) and 49.93 (5)°, respectively. In the crystal, the mol­ecules are packed forming C—H⋯O inter­actions in chains which propagate along [010]. Edge-fused R 3 3(15) rings are generated along this direction.
doi:10.1107/S1600536813032583
PMCID: PMC3914067  PMID: 24526968
10.  4-Formyl-2-nitro­phenyl 2-chloro­benzoate 
In the title compound, C14H8ClNO5, the benzene rings form a dihedral angle of 19.55 (9)°. The mean plane of the central ester group [r.m.s. deviation = 0.024 Å] forms dihedral angles of 53.28 (13) and 36.93 (16)°, respectively, with the nitro- and chloro-substituted rings. The nitro group forms a dihedral angle of 19.24 (19)° with the benzene ring to which it is attached. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming C(7) chains, which run along [100].
doi:10.1107/S1600536813031346
PMCID: PMC3885061  PMID: 24454237
11.  2,4,6-Tri­nitro­phenyl 4-bromo­benzoate 
In the title benzoate derivative, C13H6BrN3O8, the benzene rings form a dihedral angle of 80.90 (9)°. The ester moiety forms dihedral angles of 3.2 (2) and 82.8 4(10)° with the benzene and picryl rings, respectively. The Br atom is disordered over two positions, with the site occupancy for the minor component being 0.48 (4). The crystal structure features C—H⋯O inter­actions, which generate a three-dimensional network.
doi:10.1107/S1600536813031061
PMCID: PMC4004434  PMID: 24860290
12.  2,4,6-Tri­nitro­phenyl furan-2-carboxyl­ate 
In the title carboxyl­ate derivative, C11H5N3O9, the picryl ring forms an angle of 75.79 (7)° with the ester fragment, indicating a near perpendicular disposition. The nitro substituents are variously oriented with respect to the picryl ring [dihedral angles = 3.22 (10), 16.03 (12) and 36.63 (10)°]. In the crystal, mol­ecules form helical chains sustained by C—H⋯O inter­actions along [010]. The furanyl residue is disordered, having two coplanar slightly displaced orientations [major component = 0.730 (9)].
doi:10.1107/S1600536813028274
PMCID: PMC3884337  PMID: 24454113
13.  N-(2-Nitro­phen­yl)furan-2-carboxamide 
In the title furan­carboxamide derivative, C11H8N2O4, the benzene and furan rings are rotated from the mean plane of the central fragment by 2.68 (5) and 7.03 (4)°, respectively. The nitro group forms a dihedral angle of 10.15 (5)° with the adjacent benzene ring. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions, forming helical chains running along [010].
doi:10.1107/S1600536813026202
PMCID: PMC3790447  PMID: 24098266
14.  2-[1′-(Benz­yloxy)spiro­[indane-1,2′-pyrrolidine]-5′-yl]aceto­nitrile 
In the title compound, C21H22N2O, the planes of the two six-membered rings make a dihedral angle of 89.51 (7)°. The pyrrolidine ring has a puckering amplitude q 2 = 0.418 (3) and a pseudo-rotation phase angle ϕ2 = −166.8 (5), adopting a twist conformation (T). The other five-membered ring has a puckering amplitude q 2 = 0.247 (2) and a pseudo-rotation phase angle ϕ2 = −173.7 (5), adopting an envelope conformation with the CH2 atom adjacent to the C atom common with the pyrrolidine ring as the flap. In the crystal, mol­ecules are linked via C—H⋯N, enclosing R 2 2(20) rings, forming chains propagating along [100]. The aceto­nitrile group is disordered over two positions and was refined with a fixed occupancy ratio of 0.56:0.44.
doi:10.1107/S1600536813017674
PMCID: PMC3793706  PMID: 24109293
15.  (±)-3-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-benzo­furan-1(3H)-one 
In the title compound, C18H15N3O2, the benzo­furan ring system is essentially planar, the rings making a dihedral angle of 0.57 (9)°. The phenyl, furan and benzene rings subtend dihedral angles of 47.07 (10), 85.76 (7) and 86.04 (7)°, respectively, with the pyrazole ring. In the crystal, mol­ecules are linked by weak N—H⋯N, N—H⋯O and C—H⋯O inter­actions, generating edge-fused R 4 4(20), and R 1 2(7) rings linked into sheets which are parallel to (010).
doi:10.1107/S1600536813017479
PMCID: PMC3770437  PMID: 24046722
16.  2,4,6-Tri­nitro­phenyl 3-chloro­benzoate 
In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59 (7)°. The central ester unit forms an angle of 20.38 (12)° with the chloro-substituted benzene ring. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions, forming helical chains along [101] and [100].
doi:10.1107/S1600536813013792
PMCID: PMC3685104  PMID: 23795123
17.  4-Formyl-2-nitro­phenyl 4-bromo­benzoate 
In the title compound, C14H8BrNO5, the benzene rings form a dihedral angle of 62.90 (7)°. The central ester group is twisted away from the nitro-substituted and bromo-substituted rings by 71.67 (7) and 8.78 (15)°, respectively. The nitro group forms a dihedral angle of 7.77 (16)° with the benzene ring to which it is attached. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions, forming C(12) chains which run along [001]. Halogen–halogen inter­actions [Br⋯Br = 3.523 (3) Å] within the chains stabilized by C—H⋯O inter­actions are observed.
doi:10.1107/S1600536813010830
PMCID: PMC3648315  PMID: 23723935
18.  2,2′-(Carbono­thio­yldisulfanedi­yl)bis­(2-methyl­propanoic acid) 
The mol­ecular structure of the title compound, C9H14O4S3, exhibits intra­molecular C—H⋯S hydrogen bonds. In the crystal, pairs of O—H⋯O hydrogen bonds lead to the formation of centrosymmetric dimers, which are in turn connected by weak C—H⋯O inter­actions. The combination of these inter­actions generates edge-fused R 2 2(8) and R 2 2(20) rings running along [211].
doi:10.1107/S1600536813010179
PMCID: PMC3648298  PMID: 23723918
19.  2,4,6-Trinitro­phenyl 4-chloro­benzoate 
In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 63.46 (5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78 (16)° for the first ortho, 28.4 (4) and 17.4 (4)° for the second (disordered) ortho and 3.58 (16)° for the para nitro group. The central ester moiety, –C—(C=O)—O–, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229 Å) and forms dihedral angles of 7.37 (14)° with the chloro-substituted benzene ring and 69.85 (6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536813007332
PMCID: PMC3629618  PMID: 23634105
20.  5-Chloro­quinolin-8-yl furan-2-carboxyl­ate 
In the title compound, C14H8ClNO3, the central ester CO2 group is twisted away from the quinoline and furoyl rings by 57.46 (5) and 2.0 (1)°, respectively. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions, forming chains in [001].
doi:10.1107/S1600536813005667
PMCID: PMC3629531  PMID: 23634049
21.  2,4,6-Trinitro­phenyl benzoate 
In the title mol­ecule, C13H7N3O8, the phenyl and benzene rings are rotated from the mean plane of the central ester group by 18.41 (9) and 81.80 (5)°, respectively. The dihedral angle between the rings is 80.12 (14)°. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions, forming helical chains along [010].
doi:10.1107/S1600536812048362
PMCID: PMC3589064  PMID: 23476300
22.  3,5-Bis(benz­yloxy)benzoic acid 
In the title compound, C21H18O4, the outer benzyl rings are disordered over two resolved positions in a 0.50 ratio. The O—CH2 groups form dihedral angles of 4.1 (2) and 10.9 (4)° with the central benzene ring, adopting a syn–anti conformation with respect to this ring. In the crystal, the mol­ecules are linked by O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions, forming chains along [010].
doi:10.1107/S1600536812043796
PMCID: PMC3515325  PMID: 23284545
23.  2,4,6-Trinitro­phenyl 4-methyl­benzoate 
In the title compound, C14H9N3O8, the benzene rings form a dihedral angle of 69.02 (5)°. The central ester group is rotated by 25.86 (9)° relative to the p-tolyl group. In the crystal, the mol­ecules are linked by C—H⋯O inter­actions into helical chains along [010].
doi:10.1107/S1600536812041773
PMCID: PMC3515213  PMID: 23284433
24.  1-Benzyl­piperidin-4-one O-(2-bromo­benz­yl)oxime 
In the title mol­ecule, C19H21BrN2O, the piperidone ring adopts a chair conformation with a total puckering amplitude Q T of 0.554 (2) Å. The dihedral angle between the benzene rings is 64.10 (7)°. There are no significant inter­molecular inter­actions.
doi:10.1107/S1600536812040263
PMCID: PMC3470391  PMID: 23125804
25.  Redetermination of 4-cyano­pyridine N-oxide 
In the title pyridine N-oxide derivative, C6H4N2O, the 4-cyano substituent almost lies in the mean plane of the pyridine ring (r.m.s deviation of all non-H atoms = 0.004 Å). This redetermination results in a crystal structure with significantly higher precision [N—O bond length is 1.2997 (15) compared with 1.303 (5) Å in the original] than the original determination, which was recorded using the multiple-film technique and visually estimated intensities [Hardcastle et al. (1974 ▶). J. Cryst. Mol. Struct. 4, 305–311]. The crystal structure features weak C—H⋯O and C—H⋯N inter­actions, which lead to the formation of chains that inter­sect each other parallel to (001).
doi:10.1107/S1600536812036690
PMCID: PMC3435831  PMID: 22969677

Results 1-25 (50)