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1.  Ethyl 2-{3-[(2-chloro-1,3-thia­zol-5-yl)meth­yl]-4-nitro­imino-1,3,5-triazinan-1-yl}acetate 
In the title compound, C11H15ClN6O4S, which belongs to the neonicotinoid class of insecticidally active heterocyclic compounds, the six-membered triazine ring adopts an opened envolope conformation. The planar nitro imine group [dihedral angle between nitro and imine groups = 1.07 (7)°] and the thia­zole ring are oriented at a dihedral angle of 69.62 (8)°. A classical intra­molecular N—H⋯O hydrogen bond is found in the mol­ecular structure. Moreover, one classical inter­molecular N—H⋯N and four non-classical C—H⋯O and C—H⋯N hydrogen bonds are also present in the crystal structure. Besides inter­molecular hydrogen bonds, the Cl atom forms an inter­molecular short contact [3.020 (2) Å] with one of the nitro O atoms.
PMCID: PMC2979404  PMID: 21579526
2.  2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-tetra­aza­penta­cyclo­[,15.04,9.018,23]triaconta-5,7,9(4),10,12,14,16,18,20,22,26,28-dodeca­ene chloro­form disolvate 
The macrocycle of the title compound, C36H24N4O3S·2CHCl3, contains a rigid framework with the nitro­gen and oxygen heteroatoms pointing in towards the center of the macrocyclic cavity. The macrocycle is essentially planar (r.m.s. deviation = 0.027 Å) except for the thio­phene ring. The dihedral angle between the thio­phene ring plane and the mean plane of the central macrocyclic core including all atoms except sulfur is 21.6 (1)°. Four intra­molecular hydrogen bonds occur: two are between the amide hydrogen atoms and the Schiff base nitro­gen atoms, while the others are between the amide hydrogen atoms and the sulfur atom of the thio­phene. The two solvate chloro­form mol­ecules are bound to the carbonyl oxygen atoms of the ligand by weak C—H⋯O hydrogen bonding. In addition, the structure reveals inter­molecular Cl⋯Cl close contacts [3.308 (2), 3.404 (2) and 3.280 (2) Å] between the chloro­form solvate mol­ecules. In the crystal, the macrocycles form layers parallel to (101), with an inter­layer distance of 3.362 (3) Å. This short distance is determined by the stacking inter­actions between the amide carbonyl and imine fragments of neighboring ligands.
PMCID: PMC2983673  PMID: 21580409
3.  Ethyl 5-amino-1-(4-chloro-2-nitro­phen­yl)-1H-pyrazole-4-carboxyl­ate 
In the mol­ecule of the title compound, C12H11ClN4O4, the pyrazole ring is coplanar with the amino and ethoxy­carbonyl groups within 0.026 (2) and 0.105 (2) Å, respectively. The C 6 ring of the 4-chloro-2-nitro­phenyl group is twisted by 53.58 (4)° relative to the plane of the pyrazole ring. The planar structure of the pyrazole ring is stabilized by an intra­molecular N—H⋯O hydrogen bond between its substituents. Neighbouring mol­ecules are linked through inter­molecular N—H⋯N and N—H⋯O hydrogen bonds, giving rise to one-dimensional tapes along the b axis. Mol­ecules in the chain are linked to those of an adjacent chain through weak C—H⋯O inter­actions, forming a three-dimensional network.
PMCID: PMC2968147  PMID: 21581889
4.  2-(4-Chloro-2-nitro­phen­yl)-9-phenyl­sulfonyl-9H-carbazole-3-carbaldehyde 
In the title compound, C25H15ClN2O6S, the carbazole ring system is essentially planar, with a maximum deviation of 0.152 (3) Å for the C atom to which the 4-chloro-2-nitro­phenyl ring is attached. Its mean plane is almost orthogonal to the phenyl­sulfonyl and nitro­phenyl rings, making dihedral angles of 82.64 (14) and 79.89 (13)°, respectively. The N atom of the nitro group deviates by 0.032 (3) Å from the benzene ring to which it is attached. The mol­ecular structure features intra­molecular O—H⋯O and C—H⋯O hydrogen bonds, which generate three S(6) ring motifs. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, which generate C(6) and C(9) chains running in the [100] and [010] directions, respectively, forming a two-dimensional network lying parallel to (001). There are also R 4 3(28) supra­molecular graph-set ring motifs enclosed within these networks.
PMCID: PMC3884462  PMID: 24427055
5.  1-(2-Chloro-5-nitro­phen­yl)-3-(2,2-di­methyl­propion­yl)thio­urea 
With the exception of the C atoms of two of the methyl groups of the tert-butyl substituent, all of the non-H atoms of the title compound, C12H14ClN3O3S, lie on a mirror plane. The 2-chloro-5-nitro­phenyl and 2,2-dimethyl­propionyl substituents are, respectively, cis and trans relative to the thio­carbonyl S atom across the two C—N bonds. Intra­molecular N—H⋯O and C—H⋯S hydrogen bonds form S(6) ring motifs, also in the mirror plane. Despite the presence of two N—H subsituents, no inter­molecular hydrogen bonds are observed in the crystal structure. Weak π–π contacts [centroid–centroid distances of 4.2903 (17) Å] involving adjacent aromatic rings link the mol­ecules in a head-to-tail fashion above and below the mol­ecular plane.
PMCID: PMC2977335  PMID: 21583450
6.  1-(3-Chloro­phen­yl)-3-(4-nitro­phen­yl)urea 
In the title compound, C13H10ClN3O3, prepared by the reaction of 1-chloro-3-isocyanato­benzene with 4-nitro­benzenamine, the two substituent benzene rings are roughly coplanar [inter-ring dihedral angle = 8.70 (7)°]. In the crystal, mol­ecules make cyclic inter­molecular associations through two urea–nitro N—H⋯O hydrogen bonds, forming a chain structure [give chain direction] in which there are also weak inter­molecular C—H⋯Cl inter­actions. The urea O atom has only intra­molecular aromatic ring C—H⋯O associations.
PMCID: PMC3009072  PMID: 21589003
7.  (E,E)-4-{4-[3-(4-Chloro­anilino)-1-hydroxy­but-2-enyl­idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}­benzene­sulfonamide 
The mol­ecule of the title compound, C20H19ClN4O4S, features a central pyrazole ring that possesses a benzene substituent, as well as a conjugated =C—C=C—Cmeth­yl substituent. The benzene ring is slightly twisted [dihedral angle = 7.7 (2)°] with respect to the five-membered ring; the mean plane of the zigzag =C—C=C—C fragment [torsion angle = 178.0 (4)°] is also slightly twisted [dihedral angle = 10.6 (4)°]. The amine and hy­droxy groups form intra­molecular hydrogen bonds. The amide group uses one of its H atoms to form a hydrogen bond to the sulfamyl O atom of an inversion-related mol­ecule. Adjacent dimers are further linked by an N—Hamido⋯Npyrazole hydrogen bond to generate a linear chain. The crystal studied is a nonmerohedral twin with a minor twin component of 25.6 (2)%.
PMCID: PMC3151870  PMID: 21836998
8.  (E)-1-[1-(2-Chloro­phen­yl)ethyl­idene]-2-(2,4-dinitro­phen­yl)hydrazine 
The title mol­ecule, C14H11ClN4O4, is in an E configuration and is twisted with the dihedral angle between the two benzene rings being 38.48 (8)°. The ethyl­idenehydrazine plane makes dihedral angles of 6.03 (10) and 44.04 (11)°, respectively, with the dinitro- and chloro-substituted benzene rings. The two nitro groups are essentially coplanar with the bound benzene ring, making dihedral angles of 0.9 (2) and 1.65 (18)°. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked by a weak C—H⋯O inter­action into a chain along the c axis. The chains are further stacked along the b axis by a π–π inter­action with a centroid–centroid distance of 3.6088 (10) Å.
PMCID: PMC3239123  PMID: 22199971
9.  N-(3-Chloro­phen­yl)-3-nitro­pyridin-2-amine 
The dihedral angle between the benzene and pyridyl rings in the title compound, C11H8ClN3O2, is 22.65 (10)°, indicating a twisted mol­ecule. The amine H and nitro O atoms form a donor–acceptor pair for an intra­molecular N—H⋯O hydrogen bond so that the nitro group is almost coplanar with the pyridine ring to which it is connected [O—N—C—C torsion angle = 7.4 (3)°]. The pyridine N and Cl atoms are approximately syn. The crystal packing features C—H⋯Cl inter­actions that lead to undulating supra­molecular chains along [101]. These are connected into sheets by π–π inter­actions occurring between the benzene rings and between the pyridine rings of translationally related mol­ecules along the b axis [centroid–centroid distances = length of b axis = 3.7157 (2) Å].
PMCID: PMC3247465  PMID: 22220083
10.  (4-Chloro­phen­yl)[1-(4-methoxy­phen­yl)-3-(5-nitro-2-fur­yl)-1H-pyrazol-4-yl]methanone 
In the title compound, C21H14ClN3O5, an intra­molecular C—H⋯O hydrogen bond generates an S(7) ring motif and the furan and pyrazole rings are almost coplanar, making a dihedral angle of 1.98 (5)°. The pyrazole ring is inclined at dihedral angles of 47.59 (4) and 7.27 (4)° to the chloro­phenyl and methoxy­phenyl groups, respectively. The nitro group is almost coplanar to its attached furan ring [dihedral angle = 2.03 (12)°]. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. The crystal structure also features short inter­molecular O⋯N [2.8546 (12) Å] and Cl⋯O [3.0844 (9) Å] contacts as well as aromatic π–π stacking inter­actions [centroid–centroid distance = 3.4367 (6) Å].
PMCID: PMC2979246  PMID: 21579120
11.  2-Amino-3-chloro-5-nitro­benzamide 
The amide group in the title compound, C7H6ClN3O3, is significantly twisted out of the plane of the benzene ring [C—C—C—O = 34.2 (5)°] whereas the nitro group is almost co-planar [O—N—C—C = 4.0 (5)°] with the ring. Intra­molecular N—H⋯O and N—H⋯Cl hydrogen bonds occur. In the crystal, the mol­ecules are linked by N—H⋯O hydrogen bonds, generating layers propagating in the ab plane.
PMCID: PMC3343961  PMID: 22590042
12.  (4-Chloro-3-nitro­benzoato)triphenyl­tin(IV) 
In the title compound, [Sn(C6H5)3(C7H3ClNO4)], the four-coordinate SnIV atom exists in a distorted tetra­hedral geometry, formed by a monodentate carboxyl­ate group and three phenyl rings. The conformation is stabilized by an intra­molecular C—H⋯O hydrogen bond, which generates an S(5) ring. The aromatic ring of the 4-chloro-3-nitro­benzoate ligand makes dihedral angles of 75.64 (12), 64.37 (12) and 2.97 (12)° with the three phenyl ligands. The O atoms of the nitro group are disordered over two sets of sites in a 0.817 (5):0.183 (5) ratio. In the crystal, mol­ecules are linked via inter­molecular C—H⋯O hydrogen bonds into chains running parallel to [010].
PMCID: PMC3200665  PMID: 22065496
13.  1,8-Bis(4-chloro­benzo­yl)-7-meth­oxy­naphthalen-2-ol ethanol monosolvate 
In the title compound, C25H16Cl2O4·C2H6O, the two 4-chloro­benzoyl groups are in syn orientations with respect to the naphthalene ring system and are approximately parallel to each other: the dihedral angle between the benzene rings is 11.43 (16)°. The conformation around each of the carbonyl C—(C=O)—C groups forms a larger angle to the plane of the naphthalene ring system than that to the benzene ring; the angles of the C=O bond vector with the naphthalene ring system and the benzene ring are 55.4 (3) versus 13.5 (3)° and 52.2 (3) versus 17.9 (3)°. An intra­molecular O—H⋯O=C hydrogen bond generates a six-membered ring. In the crystal structure, inter­molecular O—H⋯O hydrogen bonds including the ethanol solvent mol­ecule are observed. A C—H⋯O inter­action also occurs. The ethyl group of the ethanol mol­ecule is disordered over two positions with site occupancies of 0.63 and 0.37. The crystal studied was an inversion twin.
PMCID: PMC3007080  PMID: 21588000
14.  1-(Biphenyl-4-ylcarbon­yl)-3-(2-chloro-4-nitro­phen­yl)thio­urea 
The benzene rings of the biphenyl group in the title compound, C20H14ClN3O3S, are nearly coplanar [maximum deviation = 0.20 (3) Å]. The mean plane of the biphenyl group forms a dihedral angle of 5.24 (7)° with the aromatic ring of the nitro­chloro­benzene group. Intra­molecular N—H⋯Cl, N—H⋯O and C—H⋯S hydrogen bonds stabilize the cis–trans conformation of the mol­ecule. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯S hydrogen bonds into mutually inter­woven corrugated layers parallel to (10-2).
PMCID: PMC3344595  PMID: 22590357
15.  Ethyl 4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate 
In the title compound, C18H19ClN4O3, the dihydro­pyrimidin­one ring adopts a flattened boat conformation. The dihedral angle between the phenyl and pyrazole rings is 43.39 (6)°. An intra­molecular C—H⋯O contact generates an S(8) ring motif that stabilizes the mol­ecular conformation and precludes the carbonyl O atom of the ester group from forming inter­molecular inter­actions. Mol­ecules are linked into centrosymmetric dimers by pairs of N—H⋯O hydrogen bonds and the dimers are linked into infinite chains along [101] by N—H⋯N hydrogen bonds.
PMCID: PMC2969568  PMID: 21583097
16.  (E)-1-[1-(3-Chloro­phen­yl)ethyl­idene]-2-(2,4-dinitro­phen­yl)hydrazine 
There are two crystallographically independent mol­ecules in the asymmetric unit of the title compound, C14H11ClN4O4, with the same E conformation about the C=N double bond. The mol­ecules are approximately planar, with a dihedral angle between the benzene rings of 10.24 (12)° in one mol­ecule and 4.73 (12)° in the other. In both mol­ecules, the ortho-nitro groups of the 2,4-dinitro­phenyl units are coplanar to their bound benzene rings, whereas the para-nitro groups are slightly twisted. In each mol­ecule, intra­molecular N—H⋯O hydrogen bonds generate S(6) ring motifs. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions into sheets parallel to the (-102) plane. These sheets are stacked by π–π inter­actions, with centroid–centroid distances of 3.7008 (14) and 3.7459 (14) Å. A Cl⋯O short contact [3.111 (2) Å] is observed.
PMCID: PMC3295481  PMID: 22412592
17.  2-Amino-5-chloro­pyridinium 3-carb­oxy-4-hy­droxy­benzene­sulfonate 
The asymmetric unit of the title salt, C5H6ClN2 +·C7H5O6S−, contains two independent 2-amino-5-chloro­pyridinium cations and two independent 3-carb­oxy-4-hy­droxy­benzene­sulfonate anions. In both anions, the O atoms of the sulfonate group are disordered over two sets of positions, with occupancy ratios of 0.47 (5):0.53 (5) and 0.50 (8):0.50 (8). In each anion, an intra­molecular O—H⋯O hydrogen bond generating an S(6) motif is observed. In the crystal structure, the cations and anions are linked via N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to (110). The structure is further stabilized by π–π inter­actions between cations and anions [centroid–centroid distance = 3.5454 (12) Å]. The crystal studied was a non-merohedral twin, with a ratio of the twin components of 0.715 (3):0.285 (3).
PMCID: PMC3008044  PMID: 21588670
18.  N-(Biphenyl-4-carbon­yl)-N′-(4-chloro­phen­yl)thio­urea 
In the title compound, C20H15ClN2OS, the benzene rings of the biphenyl group are at an angle of 44.23 (12)°. The C4N2OS central thio­urea fragment makes dihedral angles with the benzene carbonyl and chloro­benzene rings of 55.96 (9) and 64.09 (9)°, respectively. The trans–cis geometry of the thio­urea group is stabilized by the intra­molecular hydrogen bond between the carbonyl O atom and the H atom of the cis-thio­amide. In the crystal structure, mol­ecules are linked by N—H⋯S and N—H⋯O inter­molecular hydrogen bonds to form one-dimensional chains along the c axis. C—H⋯π inter­actions also contribute to the stability of the mol­ecule.
PMCID: PMC2915178  PMID: 21200669
19.  Ethyl 4-(2-hydroxy­ethyl­amino)-3-nitro­benzoate 
In the title compound, C11H14N2O5, the mol­ecular structure is stabilized by an intra­molecular N—H⋯O hydrogen bond, which generates an S(6) ring motif. The nitro group is twisted slightly from the attached benzene ring, forming a dihedral angle of 5.2 (2)°. In the crystal packing, inter­molecular O—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. The crystal studied was a non-merohedral twin, the refined ratio of the twin components being 0.264 (2):0.736 (2).
PMCID: PMC2983846  PMID: 21580671
20.  N-(4-Methyl-2-nitro­phen­yl)succinamic acid 
In the title compound, C11H12N2O5, the conformation of the N—H bond in the amide segment is syn to the ortho-nitro group in the benzene ring. The amide C=O and the carboxyl C=O of the acid segment are syn to each other and both are anti to the H atoms on the adjacent –CH2 groups. Furthermore, the C=O and O—H bonds of the acid group are in syn positions with respect to each other. The dihedral angle between the benzene ring and the amide group is 36.1 (1)°. The amide H atom shows bifurcated intra­molecular hydrogen bonding with an O atom of the ortho-nitro group and an inter­molecular hydrogen bond with the carbonyl O atom of another mol­ecule. In the crystal, the N—H⋯O(C) hydrogen bonds generate a chain running along the [100] direction. Inversion dimers are formed via a pair of O—H⋯O(C) interactions, that form an eight-membered hydrogen-bonded ring involving the carboxyl group.
PMCID: PMC3297880  PMID: 22412683
21.  Methyl 2-(4-chloro-3,5-dinitro­benz­amido)­acetate 
The title mol­ecule, C10H8ClN3O7, is twisted with the dihedral angle between the amide and benzene ring being 38.75 (11)°. The C—N—C—C torsion angle between the amide and acetyl groups is −150.1 (2)°. Finally, each nitro group is twisted out of the plane of the benzene ring to which it is connected [O—N—C—C torsion angles = 34.0 (3) and −64.5 (3)°]. Linear supra­molecular chains along [010] and mediated by N—H⋯O hydrogen bonds between successive amide groups dominate the crystal packing. The chains are consolidated into the three-dimensional structure by C—H⋯O contacts.
PMCID: PMC3239110  PMID: 22199958
22.  1-(4-Chloro­phen­yl)-3-(2-thienylcarbon­yl)thio­urea 
The title compound, C12H9ClN2OS2, exists in the thio­amide form with an intra­molecular N—H⋯O hydrogen bond across the thio­urea and the carbonyl group. The dihedral angle between the rings is 10.36 (11)°. In the crystal structure, mol­ecules are linked into chains by weak inter­molecular C—H⋯Cl hydrogen-bonding inter­actions.
PMCID: PMC2979166  PMID: 21579205
23.  4-(4-Chloro­phen­yl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octa­hydro­quinoline-3-carbonitrile 
The six-membered N-heterocyclic ring of title compound, C17H17ClN2O, is fused with a methyl-substituted cyclo­hexene ring. The nitro­gen-bearing ring has an envelope conformation with the benzene ring-bearing C atom lying 0.432 (6) Å out of the plane defined by the other five atoms (r.m.s. deviation 0.011 Å); its benzene substituent is aligned at 84.7 (1)° to the latter plane. The cyclo­hexene ring adopts a half-chair conformation. In the crystal, two mol­ecules are linked about a center of inversion by pairs of N–H⋯O hydrogen bonds, generating dimers. An ethyl­ene portion is disordered over two orientations in a 1:1 ratio. The crystal studied was a non-merohedral twin with a 15.3 (1)% minor component.
PMCID: PMC3201290  PMID: 22064694
24.  Ethyl 2-(4-nitro­benzamido)­benzoate, a non-merohedral twin 
In the title compound, C16H14N2O5, a non-merohedral twin, the dihedral angle between the mean planes of the two benzene rings is 4.0 (9)°. The ethyl group is disordered [0.643 (14) and 0.357 (14) occupancy]. The nitro group is twisted by 16.4 (4)° from the mean plane of the benzene ring and the mean plane of the carbonyl group is twisted from the mean planes of the two benzene rings by 4.5 (0) and 4.7 (9)°. An intra­molecular N—H⋯O hydrogen bond occurs. The crystal packing is stabilized by weak inter­molecular C—H⋯O hydrogen-bond inter­actions.
PMCID: PMC3051796  PMID: 21523125
25.  N-(2-Chloro­eth­yl)pyrazine-2-carboxamide 
In the title mol­ecule, C7H8ClN3O, the pyrazine and amide groups are almost co-planar [N—C—C—N torsion angle = −2.4 (2) °], a conformation stabilized by an intra­molecular N—H⋯N hydrogen bond. The chloro­ethyl group lies out of the plane [N—C—C—Cl = −65.06 (17) °]. In the crystal, the presence of N—H⋯N hydrogen bonds leads to the formation of a C(6) supra­molecular chain along the b axis. The carbonyl-O atom accepts two C—H⋯O inter­actions. These, plus Cl⋯Cl short contacts [3.3653 (6) Å], consolidate the packing of the chains in the crystal.
PMCID: PMC3009184  PMID: 21589067

Results 1-25 (552466)