Information card for entry 2210656

Structure parameters

• Chemical name: 3-Methyl-1-phenyl-4,5-dihydro-1,2,4-triazol-5(1H)-one
• Formula: C9 H9 N3 O
• Calculated formula: C9 H9 N3 O
• SMILES: O=C1N(N=C(N1)C)c1ccccc1
• Title of publication: 3-Methyl-1-phenyl-4,5-dihydro-1,2,4-triazol-5(1<i>H</i>)-one
• Authors of publication: Jing, Heng; Hong-Jun Zhu; Shan Liu; Wei Zheng; Ya-Ming Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4318 - o4319
• a: 13.812 ± 0.003 Å
• b: 7.54 ± 0.0015 Å
• c: 16.708 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1740 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes