Information card for entry 2210502

Structure parameters

• Chemical name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
• Formula: C18 H17 N3 O2 S
• Calculated formula: C18 H17 N3 O2 S
• SMILES: s1c(nnc1NC(=O)c1cc(cc(c1)C)C)c1ccc(OC)cc1
• Title of publication: <i>N</i>-[5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
• Authors of publication: Wan, Rong; Wu, Feng; Han, Feng; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4412 - o4413
• a: 7.7105 ± 0.0014 Å
• b: 8.3328 ± 0.0018 Å
• c: 14.454 ± 0.002 Å
• α: 74.44 ± 0.03°
• β: 83.07 ± 0.03°
• γ: 69.18 ± 0.03°
• Cell volume: 835.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes