Information card for entry 8106840

Structure parameters

• Formula: C12 H13 N3 O
• Calculated formula: C12 H13 N3 O
• SMILES: O=C1NN=C(N1CC=C)Cc1ccccc1
• Title of publication: The crystal structure of 4-allyl-5-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one, C12H13N3O
• Authors of publication: Karczmarzyk, Zbigniew; Pitucha, Monika; Woś, Maciej; Wysocki, Waldemar; Urbańczyk-Lipkowska, Zofia; Morawiak, Maja
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 247 - 248
• a: 11.0784 ± 0.0003 Å
• b: 14.491 ± 0.0004 Å
• c: 7.1565 ± 0.0002 Å
• α: 90°
• β: 97.668 ± 0.002°
• γ: 90°
• Cell volume: 1138.61 ± 0.05 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: 0.071
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No