Information card for entry 2227524

Structure parameters

• Chemical name: <i>N</i>-[(4-Amino-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol- 3-yl)methyl]-4-methylbenzamide
• Formula: C11 H13 N5 O S
• Calculated formula: C11 H13 N5 O S
• SMILES: S=C1NN=C(N1N)CNC(=O)c1ccc(cc1)C
• Title of publication: <i>N</i>-[(4-Amino-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-3-yl)methyl]-4-methylbenzamide
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Mange, Yatin; Isloor, Arun M.; Hegde, Chitrakar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2501 - o2502
• a: 14.8148 ± 0.0001 Å
• b: 8.6702 ± 0.0001 Å
• c: 9.8534 ± 0.0001 Å
• α: 90°
• β: 104.923 ± 0.001°
• γ: 90°
• Cell volume: 1222.96 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0409
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes