Information card for entry 2226138

Structure parameters

• Chemical name: 4-Chloro-<i>N</i>-[3-methyl-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2- yl)butyl]benzamide
• Formula: C14 H16 Cl N3 O2 S
• Calculated formula: C14 H16 Cl N3 O2 S
• SMILES: Clc1ccc(C(=O)N[C@H](C2=NNC(=S)O2)CC(C)C)cc1
• Title of publication: 4-Chloro-<i>N</i>-[3-methyl-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)butyl]benzamide
• Authors of publication: Yan, Yu-Gang; Tu, Guo-Gang; Wang, Ling-Dong; Liu, Jian; Li, Shao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1381
• a: 6.0171 ± 0.0006 Å
• b: 15.312 ± 0.0015 Å
• c: 18.1493 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1672.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes