Information card for entry 2212065

Structure parameters

• Chemical name: 3,5-Dimethyl-N-[5-(3-tolyl)-1,3,4-thiadiazol-2-yl]benzamide
• Formula: C18 H17 N3 O S
• Calculated formula: C18 H17 N3 O S
• SMILES: s1c(nnc1NC(=O)c1cc(cc(c1)C)C)c1cc(C)ccc1
• Title of publication: 3,5-Dimethyl-<i>N</i>-(5-<i>m</i>-tolyl-1,3,4-thiadiazol-2-yl)benzamide
• Authors of publication: Wan, Rong; Han, Feng; Zhang, Jin-Jun; Cao, Lin; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o885 - o886
• a: 8.642 ± 0.0017 Å
• b: 9.098 ± 0.0018 Å
• c: 10.924 ± 0.002 Å
• α: 84.08 ± 0.03°
• β: 72.59 ± 0.03°
• γ: 79.42 ± 0.03°
• Cell volume: 804.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes