Information card for entry 2206657

Structure parameters

• Common name: Thionordazepam
• Chemical name: 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione
• Formula: C15 H11 Cl N2 S
• Calculated formula: C15 H11 Cl N2 S
• SMILES: Clc1ccc2NC(=S)CN=C(c2c1)c1ccccc1
• Title of publication: Thionordazepam: strong intermolecular N—H···N hydrogen-bonded chains
• Authors of publication: Narasegowda, R. S.; Vijaya, T.; Yathirajan, H. S.; Nagaraja, P.; Narasimhamurthy, T.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2934 - o2936
• a: 9.993 ± 0.002 Å
• b: 14.223 ± 0.003 Å
• c: 10.175 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1446.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 30
• Hermann-Mauguin space group symbol: P n c 2
• Hall space group symbol: P 2 -2bc
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes