Information card for entry 8106888

Structure parameters

• Formula: C12 H15 N3 O2
• Calculated formula: C12 H15 N3 O2
• SMILES: O(C1N(C(=O)N(N=1)Cc1c(C)cccc1)C)C
• Title of publication: Crystal structure of 5-methoxy-4-methyl-2-(2-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, C12H15N3O2
• Authors of publication: Lei, Chao; Shen-Tu, Chao; Wu, Hong-Ke; Liu, Xing-Hai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 405 - 406
• a: 10.48 ± 0.003 Å
• b: 14.608 ± 0.004 Å
• c: 8.3398 ± 0.0017 Å
• α: 90°
• β: 106.753 ± 0.018°
• γ: 90°
• Cell volume: 1222.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1333
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No