Information card for entry 8103081

Structure parameters

• Chemical name: N-(2-methyl-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzamide
• Formula: C13 H15 N3 O2 S
• Calculated formula: C13 H15 N3 O2 S
• SMILES: N1N=C(OC1=S)[C@@H](NC(=O)c1ccccc1)C(C)C
• Title of publication: Crystal structure of N-(2-methyl-1-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzamide, C13H15N3O2S
• Authors of publication: Ling-Dong Wang; Cheng-Tao Feng; Jian Liu; Yu-Gang Yan; Shao-Hua Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 45
• a: 9.0513 ± 0.001 Å
• b: 9.5851 ± 0.0012 Å
• c: 9.153 ± 0.0011 Å
• α: 90°
• β: 114.466 ± 0.001°
• γ: 90°
• Cell volume: 722.79 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No