OPUS 4 | Biochemie und Chemie

Synthesis and Crystal Structure of 1-(3-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea (2011)

Aamer Saeed Uzma Shaheen Michael Bolte

The title thiourea was synthesized by reaction of 3,4,5-trimethoxybenzoyl isothiocyante with 3-fluoroaniline. The 3,4,5-trimethoxybenzoyl isothiocyante was produced in situ by reaction of 3,4,5-trimethoxybenzoyl chloride with ammonium thiocyanate in dry acetonitrile. The structure was confirmed by the spectroscopic, elemental analysis and single crystal X-ray diffraction data. It crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 13.0966(9), b = 16.6460(13), c = 7.8448(5), β = 106.721(5)°, V 1637.9(2) Å³, Z = 4.

Space group revsion of the triclinic polymorph of salicyl-aldehyde azine (2012)

Aamer Saeed Michael Bolte Muhammad Arshad

The structure of the title compound, C14H12N2O2 {systematic name: 2,2′-[hydrazinediylidenebis(methanylylidene)]diphenol}, has already been determined in the triclinic space group P An external file that holds a picture, illustration, etc. Object name is e-68-0o255-efi1.jpg with Z = 4 [El-Medani, Aboaly, Abdalla & Ramadan (2004 [triangle]). Spectrosc. Lett. 37, 619–632]. However, the correct space group should be P21/c with Z = 4. This structure is a new polymorph of the already known monoclinic polymorph of salicyladehyde azine, which crystallizes in space group P21/n with Z = 2. The benzene rings form a dihedral angle of 46.12 (9)°. Two intramolucular O—H[cdots, three dots, centered]N hydrogen bonds occur.

Methyl 2-oxo-2H-chromene-3-carboxylate (2012)

Aamer Saeed Aalia Ibrar Muhammad Arshad Michael Bolte

The title compound, C11H8O4, features an almost planar molecule (r.m.s. deviation = 0.033 Å for all non-H atoms). In the crystal, the molecules are linked via C-H...O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21).

2-Chloro-5-nitroaniline (2009)

Aamer Saeed Zaman Ashraf Mahira Batool Michael Bolte

The molecule of the title compound, C6H5ClN2O2, is close to being planar (rms deviation = 0.032 Å for all non-H atoms), with a maximum deviation of -0.107 (3) Å for an O atom. In the crystal structure, intermolecular N-H...O and N-H...N interactions link the molecules into a three-dimensional network. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A°; R factor = 0.023; wR factor = 0.061; data-to-parameter ratio = 11.8.

3-(3-Chloroanilino)-1-(3,5-dimethyl-1Hpyrazol-1-yl)propan-1-one (2009)

Aamer Saeed Shahid Hussain Michael Bolte

In the molecule of the title compound, C14H16ClN3O, the benzene and pyrazole rings are oriented at a dihedral angle of 3.50 (3)°. In the crystal structure, intermolecular N-H...O hydrogen bonds link the molecules into chains. A [pi]-[pi] contact between the benzene and pyrazole rings [centroid-centroid distance = 3.820 (3) Å] may further stabilize the structure. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.031; wR factor = 0.086; data-to-parameter ratio = 14.1.

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

Aamer Saeed Shahid Hussain Aliya Ibrar Michael Bolte

In the title compound, C16H16BrNO4, the dihedral between the planes of the aromatic rings is 7.74 (18)°. The amide group is tilted with respect to the bromo- and methoxy-substituted aromatic rings by 36.3 (8) and 35.2 (8)°, respectively. The meta-methoxy groups are essentially in-plane with the aromatic ring [dihedral angles CH3-O-C-C = -4.6 (4) and -2.5 (4)°]. The para-methoxy group is markedly displaced from the ring plane [dihedral angle CH3-O-C-C = -72.5 (4)°]. The crystal packing is stabilized by N-H...O hydrogen bonds linking the molecules into chains running along the b axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.033; wR factor = 0.076; data-to-parameter ratio = 14.6.

4-Chloro-N-m-tolylbenzamide (2009)

Aamer Saeed Madiha Irfan Michael Bolte

In the title compound, C14H12ClNO, the dihedral angle between the two aromatic rings is 11.29 (15)°. The crystal packing is stabilized by N-H...O hydrogen bonds linking the molecules into chains running along the c axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.066; wR factor = 0.178; data-to-parameter ratio = 13.7.

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.

N-(2-Methoxyphenyl)-2-nitrobenzamide (2008)

Aamer Saeed Shahid Hussain Michael Bolte

Geometric parameters of the title compound, C14H12N2O4, are in the usual ranges. The dihedral angle between the two aromatic rings is 28.9 (1)°. The nitro group is twisted by 40.2 (1)° out of the plane of the aromatic ring to which it is attached. The crystal structure is stabilized by an N-H...O hydrogen bond. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.045; wR factor = 0.111; data-to-parameter ratio = 7.3.

N-(2-Methylphenyl)-2-nitrobenzamide (2008)

Aamer Saeed Shahid Hussain Michael Bolte

In the title compound, C14H12N2O3, the dihedral angle between the two aromatic rings is 41.48 (5)°. The nitro group is twisted by 24.7 (3)° out of the plane of the aromatic ring to which it is attached. The molecules are connected by N-H...O hydrogen bonds into chains running along the alpha axis. Key indicators: single-crystal X-ray study; T = 273 K; mean σ(C–C) = 0.003 Å; R factor = 0.031; wR factor = 0.078; data-to-parameter ratio = 7.7.

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