Information card for entry 1543778

Structure parameters

• Chemical name: (7<i>R</i>)-6-Methyl-7,9-bis(prop-2-yn-1-yl)-7<i>H</i>,8<i>H</i>,9<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
• Formula: C12 H11 N5 O
• Calculated formula: C12 H11 N5 O
• SMILES: O=C1N(c2n(N=C(C)C1CC#C)cnn2)CC#C
• Title of publication: (7<i>R</i>)-6-Methyl-7,9-bis(prop-2-yn-1-yl)-7<i>H</i>,8<i>H</i>,9<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
• Authors of publication: El Bakri, Youness; Harmaoui, Abdallah; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 8
• Pages of publication: x161245
• a: 7.5436 ± 0.0003 Å
• b: 15.6498 ± 0.0006 Å
• c: 10.9701 ± 0.0004 Å
• α: 90°
• β: 108.334 ± 0.001°
• γ: 90°
• Cell volume: 1229.34 ± 0.08 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: 0.056
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes