Information card for entry 2224966

Structure parameters

• Common name: <i>N</i>-Carbethoxy-<i>N'</i>-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)thiourea
• Chemical name: ethyl <i>N</i>-[<i>N</i>-(3-phenyl-1<i>H</i>-1,2,4-triazol-5- yl)carbamothioyl]carbamate
• Formula: C12 H13 N5 O2 S
• Calculated formula: C12 H13 N5 O2 S
• SMILES: S=C(Nc1nc(n[nH]1)c1ccccc1)NC(=O)OCC
• Title of publication: <i>N</i>-Carbethoxy-<i>N</i>'-(3-phenyl-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: 2
• Pages of publication: o425
• a: 5.9929 ± 0.0003 Å
• b: 9.42 ± 0.0005 Å
• c: 12.2 ± 0.0007 Å
• α: 91.818 ± 0.001°
• β: 92.585 ± 0.001°
• γ: 101.083 ± 0.001°
• Cell volume: 674.62 ± 0.06 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: 0.0434
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes