Information card for entry 2240975

Structure parameters

• Common name: cafenstrole
• Chemical name: <i>N</i>,<i>N</i>-Diethyl-3-mesitylsulfonyl-1<i>H</i>-1,2,4-triazole-1-carboxamide
• Formula: C16 H22 N4 O3 S
• Calculated formula: C16 H22 N4 O3 S
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)c1ncn(n1)C(=O)N(CC)CC
• Title of publication: Crystal structure of cafenstrole
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o614
• a: 7.28 ± 0.0003 Å
• b: 8.041 ± 0.0004 Å
• c: 30.1792 ± 0.0013 Å
• α: 90°
• β: 95.29 ± 0.003°
• γ: 90°
• Cell volume: 1759.12 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes