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1.  (E)-3-(2-Nitro­phen­yl)-1-{1-phenyl­sulfonyl-2-[(phenyl­sulfon­yl)meth­yl]-1H-indol-3-yl}prop-2-en-1-one 
In the title compound, C30H22N2O7S2, the configuration about the propene C=C bond is E. The indole unit is essentially planar, with a maximum deviation of 0.031 (3) Å. The dihedral angle between the planes of the phenyl rings of the two phenyl­sulfonyl groups is 80.95 (19)°. The central prop-2-ene-1-one group is oriented at a dihedral angle of 44.26 (11)° with respect to the nitro­phenyl ring and at 39.24 (8)° with respect to the indole unit. The S atoms are in a distorted tetra­hedral configuration. In the crystal, mol­ecules are linked into centrosymmetric dimers via pairs of C—H⋯O hydrogen bonds with an R 2 2(24) graph-set motif. The crystal structure is stabilized by further C—H⋯O inter­actions. Short intra­molecular C—H⋯O contacts result in several S(6) rings.
PMCID: PMC3254289  PMID: 22259588
2.  3-Acetyl­benzoic acid 
In the crystal structure of the title compound, C9H8O3, essentially planar mol­ecules [the carboxyl group makes a dihedral angle of 4.53 (7)° with the plane of the ring, while the acid group forms a dihedral angle of 3.45 (8)° to the ring] aggregate by centrosymmetric hydrogen-bond pairing of ordered carboxyl groups. This yields dimers which have two orientations in a unit cell, creating a herringbone pattern. In addition, two close C—H⋯O inter­molecular contacts exist: one is between a methyl H atom and the ketone of a symmetry-related mol­ecule and the other involves a benzene H atom and the carboxyl group O atom of another mol­ecule. The crystal studied was a non-merohedral twin with twin law [100, 00, 0] and a domain ratio of 0.8104(14): 0.1896(14).
PMCID: PMC3006848  PMID: 21587832
3.  Ethyl 4-(2,4-difluoro­phen­yl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate 
The asymmetric unit of the title compound, C20H18F2N2O2S, contains four independent mol­ecules, two of which are paired into a dimer by way of two N—H⋯S hydrogen bonds. The other two independent mol­ecules are paired into two centrosymmetric dimers via pairs of inter­molecular N—H⋯S hydrogen bonds. In one mol­ecule, the carboxyl­ate O atoms, methyl­ene and methyl groups attached to the benzene ring are disordered between two positions in a 0.908 (3):0.092 (3) ratio. In two of the independent mol­ecules, the F and H atoms of the diflourophenyl ring are flip-flop disordered (i.e. by 180° about the C—C bond axis linking the ring to the rest of the molecule) in a 3:2 ratio. The crystal packing is stabilized by weak inter­molecular C—H⋯O hydrogen bonds.
PMCID: PMC2977677  PMID: 21584020
4.  Ethyl 1-acetyl-1H-indole-3-carboxyl­ate 
The title compound, C13H13NO3, was synthesized by acetyl­ation of ethyl 1H-indole-3-carboxyl­ate. The aromatic ring system of the mol­ecule is essentially planar, but the saturated ethyl group is also located within this plane and the overall r.m.s. deviation from planarity is only 0.034 Å. Pairs of C—H⋯O inter­actions connect mol­ecules into chains along the diagonal of the unit cell. Mol­ecules also form weakly connected dimers via π⋯π stacking inter­actions of the indole rings with centroid–centroid separations of 3.571 (1) Å. C—H⋯π inter­actions between methyl­ene and methyl groups and the indole and benzene ring complete the directional inter­molecular inter­actions found in the crystal structure.
PMCID: PMC2977149  PMID: 21583507
5.  3-Phenyl-1-(pyrrol-2-yl)prop-2-en-1-one 
The title mol­ecule, C13H11NO, is almost flat, the angle between the pyrrole and the phenyl rings being 10.9 (1)°. The atoms of the central C3O unit are coplanar, with a mean deviation from the plane of 0.001 (1) Å. The angles between this plane and the pyrrole and phenyl rings are 3.3 (1) and 8.0 (1)°, respectively. The mol­ecules form centrosymmetric dimers through a pair of N—H⋯O hydrogen bonds with an R 2 2(10) motif.
PMCID: PMC2915219  PMID: 21200716
6.  4-Hy­droxy-3-meth­oxy­benzaldehyde thio­semicarbazone 
In the title compound, C9H11N3S, there is an intra­molecular O—H⋯O hydrogen bond involving the OH group and the adjacent methoxy O atom. The mol­ecule is essentially planar, with the maximum deviation from the mean plane of the non-H atoms being 0.1127 (14) Å for the methyl C atom. In the crystal, mol­ecules are connected via centrosymmetric pairs of N—H⋯S and O—H⋯O hydrogen bonds into a two-dimensional network parallel to (10-3).
PMCID: PMC3885096  PMID: 24454272
7.  4-[(E)-(5-tert-Butyl-2-hydroxy­phen­yl)diazen­yl]benzoic acid benzene hemisolvate 
The title benzene hemisolvate, C17H18N2O3·0.5C6H6, features an essentially planar (the r.m.s. deviation of the non-H atoms, excluding methyl-C, is 0.071 Å) diazo mol­ecule with an E conformation about the N=N bond, and a half-mol­ecule of benzene disposed about a centre of inversion. The dihedral angle formed between the benzene rings of the diazo mol­ecule is 7.69 (12)°. In the crystal, centrosymmetrically related dimers associate via the eight-membered carboxylic acid dimer synthon, {⋯HOC(=O)}2, and these are connected into a supra­molecular chain along the b axis via C—H⋯O contacts.
PMCID: PMC2983727  PMID: 21580311
8.  Bis(5-methyl­pyrazine-2-carboxyl­ato)­diphenyl­tin(IV) 
In the mol­ecule of the title compound, [Sn(C6H5)2(C6H5N2O2)2], two O and one N atoms from the two 5-methyl­pyrazine-2-carboxyl­ate ligands and one C atom of a phenyl group form a distorted square-planar arrangement in the equatorial plane around the Sn atom, while the distorted octa­hedral coordination is completed by an N atom of one of the 5-methyl­pyrazine-2-carboxyl­ate ligands and a C atom of the other phenyl group in the axial positions. In the crystal structure, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into centrosymmetric dimers.
PMCID: PMC2961826  PMID: 21202741
9.  4a-Methyl-2,3,4,4a-tetra­hydro-1H-carbazole-6-sulfonamide 
In the title mol­ecule, C13H16N2O2S, the nine non-H atoms comprising the indole residue are approximately coplanar (r.m.s. deviation = 0.031 Å). The partially saturated ring adopts a chair conformation. One amine H forms an inter­molecular N—H⋯O hydrogen bond to a sulfonamide O atom, while the other amine H form is connected to the indole N atom of an adjacent mol­ecule via an N—H⋯N hydrogen bond, resulting in a three-dimensional architecture.
PMCID: PMC3344011  PMID: 22589920
10.  Di-μ-aqua-bis­(μ-pyridazine-4-carboxyl­ato-κ2 N:N′)bis­[triaqua­(pyridazine-4-carboxyl­ato-κ2 O,O′)lead(II)] dihydrate 
The structure of the title compound, [Pb2(C5H3N2O2)4(H2O)6]·2H2O, is composed of dimeric mol­ecules in which two symmetry-related Pb2+ ions are bridged by a pair of two pyridazine-4-carboxyl­ate ligand mol­ecules via both heterocyclic N atoms and two water O atoms. Each Pb2+ ion is also coordinated by two carboxyl­ate O atoms and three water O atoms, leading to a highly irregular coordination polyhedron around Pb2+. The dimers are inter­connected by hydrogen bonds between coordinated and uncoordinated water mol­ecules and the carboxyl­ate O atoms. O—H⋯N inter­actions are also present.
PMCID: PMC2971413  PMID: 21578059
11.  3,3′-Di-tert-butyl-1,1′-[1,3-phenyl­enebis(methyl­ene)]diurea 
The title compound, C18H30N4O2, contains two tert-butyl urea groups, each connected to a benzene ring though a methyl­ene group. One of the groups occupies a position almost normal to the aromatic plane with a C—N—C—C torsion angle of −94.4 (4)°, while the other is considerably twisted from the ring with a C—N—C—C torsion angle of −136.1 (4)°. In the crystal, pairs of mol­ecules are connected to each other, forming centrosymmetric dimers in which two NH groups of one mol­ecule act as hydrogen-bond donors to one carbonyl O atom of the other mol­ecule. The dimers are linked into sheets parallel to (100) by N—H⋯O hydrogen bonds involving the remaining N—H and C=O groups.
PMCID: PMC2983681  PMID: 21580407
12.  Rauniticine-allo-oxindole B methanol monosolvate 
The title penta­cyclic oxindole alkadoid, isolated from Uncaria longiflora, crystallizes as a methanol solvate, C20H22N2O4·CH4O. The five-membered ring comprising the indole fused ring is nearly planar [maximum atomic deviation = 0.031 (2) Å], whereas the five-membered ring having alphatic C atoms adopts an envelope shape (with the tertiary N atom representing the flap). The six-membered ring that shares an N atom with the envelope-shaped ring adopts a chair shape; the six-membered ring having an O atom is sofa-shaped. The carb­oxy­lic acid group acts as a hydrogen-bond donor to a methanol mol­ecule; this, in turn, acts as a hydrogen-bond donor to the double-bond carboxyl O atom of an adjacent mol­ecule, generating a chain. Adjacent chains are linked by N—H⋯O hydrogen bonds, forming a layer motif.
PMCID: PMC3120594  PMID: 21754740
13.  3,3,3′,3′-Tetra­methyl-6,6′-bis­[(pyridin-4-yl)meth­oxy]-1,1′-spiro­biindane ­monohydrate 
The asymmetric unit in the title compound, C33H34N2O2·H2O, consists of a V-shaped mol­ecule and a water mol­ecule to which it is hydrogen bonded. The angle between the mean planes of the two spiro-connected indane groups is 77.06 (5)°. The two five-membered rings of the indane groups have envelope conformations with the methyl­ene atoms adjacent to the spiro C atom forming the flaps. They have deviations from the mean plane of the other four atoms in the rings of 0.374 (4) and 0.362 (4) Å. In the crystal, molecules are linked to form inversion dimers via O—H⋯N hydrogen bonds involving the pyridine N atoms and the solvent water mol­ecule. The dimers are linked into a chain along the b axis by π–π stacking inter­actions between a pyridine ring and its centrosymmetrically related ring in an adjacent dimer. The centroid–centroid distance between the planes is 3.7756 (17) Å, the perpendicular distance is 3.4478 (11) Å and the offset is 1.539 Å.
PMCID: PMC3379348  PMID: 22719546
14.  Methyl 3-[3-(ethoxy­carbon­yl)thio­ureido]-1H-pyrazole-5-carboxyl­ate 
The title compound, C9H12N4O4S, was proven to be the product of the reaction of methyl 5-amino-1H-pyrazole-3-carboxyl­ate with ethyl isothio­cyanato­carbonate. All non-H atoms of the mol­ecule are planar, the mean deviation from the least squares plane being 0.048 Å. The intra­molecular N—H⋯O bond involving the NH-group, which links the thio­urea and pyrazole fragments, closes a six-membered pseudo-heterocyclic ring, and two more hydrogen bonds (N—H⋯O with the participation of the pyrazole NH group and N—H⋯S involving the second thio­urea NH group) link the mol­ecules into infinite chains running along [10].
PMCID: PMC2969634  PMID: 21583114
15.  Methyl 2-[(carbamoyl­amino)­imino]-2-(3-{1-[(carbamoyl­amino)­imino]-2-meth­oxy-2-oxoeth­yl}phen­yl)acetate ethanol monosolvate monohydrate 
In the title compound, C14H16N6O6·C2H6O·H2O, both substit­uents of the benzene ring are approximately planar with maximum deviations from the mean plane of 0.0561 (12) (an imine N atom) and 0.1419 (11) Å (a meth­oxy O atom). The substituents are tilted out of the plane of the benzene ring by 64.48 (4) and 70.08 (5)°, respectively. In the crystal, mol­ecules form centrosymmetric dimers associated via pairs of N—H⋯O hydrogen bonds. The dimers are linked via the water and ethanol mol­ecules, forming two-dimensional hydrogen-bond networks lying parallel to (100).
PMCID: PMC3275217  PMID: 22347073
16.  4-[(5R*,10bR*)-2-Methyl-1,10b-dihydro­pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoic acid 
In the title compound, C18H16N2O3, a potential inhibitor of the cyclo­oxygenase-2 isoenzyme, the pyrazoline ring exists in a flattened envelope conformation with one C atom deviating by 0.463 Å from the mean plane of the remaining four atoms. The puckering of the central oxazine ring is more severe, with one N atom and one C atom displaced by 0.235 (6) and 0.370 (2) Å, respectively, on opposite sides of the mean plane defined by the other four atoms; the conformation is that of a half-chair. As a result, the mol­ecule as a whole is not planar. The carboxyl group is involved in an inter­molecular O—H⋯N hydrogen bond, which links the mol­ecules into centrosymmetric dimers.
PMCID: PMC2960786  PMID: 21201906
17.  Vadimezan: 2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid 
In the title mol­ecule, C17H14O4, the C atom of the carboxyl group deviates by 1.221 (3) Å from the plane [maximum deviation = 0.0122(2) Å] of the tricycic ring system. In the crystal structure, inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into centrosymmetric dimers, and π–π inter­actions [centroid–centroid distances = 3.491 (3), 3.591 (3), 3.639 (3) and 3.735 (3) Å] link these dimers into layers parallel to the ac plane. Weak inter­molecular C—H⋯O inter­actions further consolidate the crystal packing.
PMCID: PMC3007383  PMID: 21588382
18.  Diethyl [(3-cyano-1-phenyl­sulfonyl-1H-indol-2-yl)meth­yl]phospho­nate 
In the title compound, C20H21N2O5PS, the indole ring is essentially planar, with a maximum deviation of −0.0083 (18) Å. The methyl C atom of the methyl­phospho­nate group and the S atom lie 0.104 (2) and −0.2158 (6) Å, respectively, from the indole mean plane. The sulfonyl-bound phenyl ring is almost perpendicular to the indole ring system, with a dihedral angle of 82.30 (8)°. The ethyl side chains are disordered over two sets of sites, with occupancy factors of 0.737 (5)/0.263 (5) and 0.529 (11)/0.471 (11). In the crystal, mol­ecules are linked into centrosymmetric dimers via C—H⋯O hydrogen bonds, resulting in an R 2 2(18) graph-set motif. The crystal structure is further stabilized by C—H⋯π inter­actions.
PMCID: PMC3100058  PMID: 21754103
19.  1,1′-Binaphthyl-2,2′-dicarboxylic acid–urea (1/1) 
In the title co-crystal, C22H14O4·CH4N2O, the 1,1′-binaphthyl-2,2′-dicarboxylic acid (BNDA) and urea mol­ecules are connected via a system of hydrogen bonds into a chiral two-dimensional polymeric structure parallel to the (001) plane. As the crystal is centrosymmetric, it consists of alternately stacked BNDA–urea layers of opposite chirality. The urea H atoms trans to the C=O group are bonded in a chelating mode [R 1 2(6)] to the carbonyl O atom from one of the carboxylic acid groups which, in turn, acts as the donor of an O—H⋯O hydrogen bond to another urea mol­ecule. The [010] chains thus formed are further connected via an R 2 2(8) hydrogen-bond motif formed between urea and the second carboxylic acid group of BNDA.
PMCID: PMC2959427  PMID: 21201150
20.  1-Ethyl-N′-[(E)-4-hydroxy­benzyl­idene]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazide 
In the crystal structure of the title compound, C19H18N4O3, the fused-ring system is essentially planar [maximum deviation is 0.031 (2) Å] while the dihedral angle between the ring system and the benzene ring is 12.64 (6)°.The carbohydrazide H atom is involved in an intra­molecular N—H⋯O hydrogen bond, forming a six-membered hydrogen-bonded ring. The mol­ecules arrange themselves into centrosymmetric dimers by means of inter­molecular O—H⋯O hydrogen bonds.
PMCID: PMC2969025  PMID: 21582576
21.  N-(4-Isocyano­phen­yl)succinamic acid 
In the crystal structure of the title compound, C11H10N2O3, inversion-related mol­ecules are connected by pairs of O—H⋯O hydrogen bonds. With the exception of the atoms in the carb­oxy­lic acid group, the non-H atoms are roughly coplanar with a maximum deviation from the mean plane of 0.270 (1) Å for the C atom to which the carb­oxy­lic group is attached. The C atom of the carb­oxy­lic group lies 1.730 (2) Å from the mean plane.
PMCID: PMC3393894  PMID: 22798759
22.  15-Meth­oxy-14,15-di­hydro­andranginine 
The title polycyclic alkaloid, C22H26N2O3, an indole derivative obtained from Melodinus yunnanensis, comprises three chiral C atoms and crystallizes as a racemate. Its seven-membered heterocyclic ring has a twisted conformation, with the N atom within the plane of the indole moiety and with two adjacent C atoms deviating in opposite directions from its plane by 0.756 (3) (methyl­ene C) and −0.802 (3) Å (methine C). In the crystal, pairs of N—H⋯O hydrogen bonds connect the mol­ecules into centrosymmetric dimers.
PMCID: PMC3684921  PMID: 23795023
23.  1-[(6-Chloro­pyridin-3-yl)meth­yl]­imidazolidin-2-one 
In the title mol­ecule, C9H10ClN3O, the dihedral angle between the pyridine ring and imidazoline ring mean plane [maximum deviation = 0.031–(3) Å] is 76.2 (1)°. In the crystal, N—H⋯O hydrogen bonds link pairs of mol­ecules to form inversion dimers. In addition, weak C—H⋯N hydrogen bonds and π–π stacking inter­actions between pyridine rings [centroid–centroid distance = 3.977 (2) Å] are observed.
PMCID: PMC3379492  PMID: 22719690
24.  6-Methyl­pyridine-2(1H)-thione 
There are two unique mol­ecules in the asymmetric unit of the title pyridine­thione derivative, C6H7NS, each of which adopts the thione rather than the mercaptan form. The rings in both mol­ecules are essentially planar, with maximum deviations from the least-squares planes through all non-H atoms of 0.021 (2) and 0.017 (2) Å. In the crystal structure, the mol­ecules form centrosymmetric cyclic dimers through inter­molecular N—H⋯S hydrogen bonds. Additional C—H(meth­yl)⋯S inter­actions generate a three-dimensional network.
PMCID: PMC2979122  PMID: 21579200
25.  2-Phenyl­acetic acid–3-{(E)-2-[(E)-pyridin-3-yl­methyl­idene]hydrazin-1-ylidenemeth­yl}pyridine (2/1) 
The asymmetric unit of the title 1:2 adduct, C12H10N4·2C8H8O2, comprises a single mol­ecule of 2-phenyl­acetic acid and half a mol­ecule of 3-pyridine­aldazine; the latter is completed by crystallographic inversion symmetry. In the crystal, mol­ecules are connected into a three-component aggregate via O—H⋯N hydrogen bonds. As the carboxyl group lies above the plane through the benzene ring to which it is attached [C—C—C—C = 62.24 (17)°] and the 4-pyridine­aldazine mol­ecule is almost planar (r.m.s. deviation of the 16 non-H atoms = 0.027 Å), the overall shape of the aggregate is that of a flattened extended chair. Layers of these aggregates are connected by C—H⋯O and C—H⋯π inter­actions and stack parallel to (220).
PMCID: PMC2983166  PMID: 21587652

Results 1-25 (842493)