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Ethyl 4-[3-(2-methylbenzoyl)thioureido]benzoate (2009)

Aamer Saeed Hummera Rafique Amara Mumtaz Michael Bolte

The molecular conformation of the title compound, C18H18N2O3S, is stabilized by an intramolecular N—H ... O hydrogen bond. The crystal packing shows centrosymmetric dimers connected by N—H ... S hydrogen bonds. The terminal ethoxy substituents are statistically disordered [occupancy ratio 0.527 (5):0.473 (5)].

Dimethyl 2,2'-[butane-1,4-diylbis(sulfanediyl)]dibenzoate (2009)

Iván Brito Alejandro Cárdenas Joselyn Albanez Michael Bolte Matías López-Rodríguez

The title compound, C20H22O4S2, was synthesized by the reaction of 1,4-dibromobutene with methyl thiosalicylate. The aliphatic segment of this ligand is in an all-trans conformation. The bridging chain, –S-(CH2)4-S–, is almost planar (r.m.s. deviation for all non-H atoms: 0.056 Å) and its mean plane forms dihedral angles of 16.60 (7) and 5.80 (2)° with the aromatic rings. In the crystal, the molecules are linked by weak C—H ... O interactions into chains with graph-set notation C(14) along [0 0 1]. The crystal studied was a racemic twin, the ratio of the twin components being 0.27 (9):0.73 (9).

1-Methyl-4-({5-[(4-methylphenyl)sulfanyl]pentyl}sulfanyl)benzene (2009)

Iván Brito Alejandro Cárdenas Joselyn Albanez Michael Bolte Matías López-Rodríguez

There are two independent molecules in the asymmetric unit of the title compound, C19H24S2. In both molecules, the aliphatic segment of the ligand is in an all-trans conformation: the –S–(CH2)5–S–bridging chain is almost planar (r.m.s. deviation for all non-H atoms = 0.0393 and 0.0796 Å in the two molecules) and maximally extended. Their mean planes form dihedral angles of 4.08 (6)/20.47 (6) and 2.22 (6)/58.19 (6)° with the aromatic rings in the two molecules. The crystal packing is purely governed by weak intermolecular forces.

4-Nitrophenyl 2-methylbenzoate (2009)

Uzma Bibi Humaira M. Siddiqi Michael Bolte Zareen Akhter

The title compound, C14H11NO4, crystallizes with two molecules in the asymmetric unit. The major conformational difference between these two molecules is the dihedral angle between the aromatic rings, namely 36.99 (5) and 55.04 (5)°. The nitro groups are coplanar with the phenyl rings to which they are attached, the O—N—C—C torsion angles being -1.9 (3) and 1.0 (3)° in the two molecules.

N-Cyclohexyl-3,4,5-trimethoxybenzamide (2009)

Aamer Saeed Muhammad Arshad Rasheed Ahmad Khera Michael Bolte

The 3,5-methoxy groups in the title compound, C16H23NO4, are almost coplanar with the aromatic ring, whereas the 4-methoxy group is bent out of this plane. The three CH3—O—C—C torsion angles are -1.51 (18), 0.73 (19) and 75.33 (15)°. The cyclohexane ring adopts a chair conformation. In the crystal, molecules are connected by intermolecular N—H ... O hydrogen bonds into chains running along the b axis.

Pyridinium-2-carboxylate–benzene-1,2-diol (1/1) (2009)

Ton Quoc Cuong Michael Bolte

The title compound, C6H5NO2·C6H6O2, crystallizes with one pyridinium-2-carboxylate zwitterion and one molecule of benzene-1,2-diol in the asymmetric unit. The crystal structure is characterized by alternating molecules forming zigzag chains running along the a axis: the molecules are connected by O—H ... O and N—H ... (O,O) hydrogen bonds.

Bis(2,6-dicarboxypyridinium) dichloride acetone monosolvate (2009)

Ton Quoc Cuong Michael Bolte

The title compound, 2C7H6NO4 +·2Cl-·C3H6O, crystallizes with two 2,6-dicarboxypyridinium cations, two chloride anions and one acetone molecule in the asymmetric unit. The crystal structure is characterized by alternating cations and by Cl- anions, forming zigzag chains running along the a axis.

2-Hydroxybenzyl alcohol–phenanthroline (1/1) (2009)

Ton Quoc Cuong Michael Bolte

Crystals of the title compound, C12H8N2·C7H8O2, were obtained during cocrystallization experiments of a compound with two hydrogen-bond donors (2-hydroxybenzyl alcohol) with another compound containing two hydrogen-bond acceptors (phenanthroline). Unexpectedly, the two molecules do not form dimers with two O—H ... N hydrogen bonds connecting the two molecules. However, one of the hydroxy groups forms a bifurcated hydrogen bond to both phenanthroline N atoms, whereas the other hydroxy group forms an O—H ... O hydrogen bond to a symmetry-equivalent 2-hydroxybenzyl alcohol molecule. In addition, the crystal packing is stabilized by Pi – Pi interactions between the two phenanthroline ring systems, with a centroid–centroid distance of 3.570 Å.

4,4´-[4,4´-(Perfluoropropane-2,2-diyl)-bis(4,1-phenyleneoxy)]dianiline (2009)

Haq Nawaz Zareen Akhter Michael Bolte Humaira M. Siddiqi

In the title compound, C27H20F6N2O2, the dihedral angles between the planes of the aromatic rings connected by the ether O atoms are 84.13 (8) and 75.06 (9)°. The crystal structure is stabilized by N-H...O and N-H...F hydrogen bonds. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.037; wR factor = 0.088; data-to-parameter ratio = 8.2.

4-Fluoro-N-[3-(2-fluorophenyl)-4-methyl-2,3-dihydro-2-thienylidene]-benzamide (2009)

Aamer Saeed Uzma Shaheen Muhammad Latif Michael Bolte

In the title compound, C17H12F2N2OS, the planar thiazole ring (r.m.s. deviation = 0.012 Å) makes dihedral angles of 15.08 (9) and 81.81 (6)° with the 4-fluorophenyl and 2-fluorophenyl rings, respectively. The 2-fluorophenyl ring is disordered over two orientations with site-occupancy factors of 0.810 (3) and 0.190 (3). The structure contains intermolecular C-H...O hydrogen bonds. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.003 Å; disorder in main residue; R factor = 0.034; wR factor = 0.082; data-to-parameter ratio = 16.1.

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