Information card for entry 2225309

Structure parameters

• Chemical name: ethyl ({[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]amino}carbonothioyl)carbamate
• Formula: C13 H15 N5 O2 S
• Calculated formula: C13 H15 N5 O2 S
• SMILES: S=C(Nc1nc(n[nH]1)c1ccc(C)cc1)NC(=O)OCC
• Title of publication: <i>N</i>-Carbethoxy-<i>N</i>'-[3-(4-methylphenyl)-1<i>H</i>-1,2,4-triazol-5-yl]thiourea
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o549 - o550
• a: 6.843 ± 0.0005 Å
• b: 8.7789 ± 0.0006 Å
• c: 12.2563 ± 0.0009 Å
• α: 90.78 ± 0.001°
• β: 99.425 ± 0.001°
• γ: 101.279 ± 0.001°
• Cell volume: 711.52 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes