Information card for entry 2223240

Structure parameters

• Chemical name: 6-Methyl-7,7,9-tripropargyl-7<i>H</i>-1,2,4- triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one
• Formula: C15 H13 N5 O
• Calculated formula: C15 H13 N5 O
• SMILES: O=C1N(c2n(N=C(C1(CC#C)CC#C)C)cnn2)CC#C
• Title of publication: 6-Methyl-7,7,9-tripropargyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one
• Authors of publication: Zemama, Redwan Mohamed; Amari, Ibtissam; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2148
• a: 7.671 ± 0.0002 Å
• b: 8.2415 ± 0.0002 Å
• c: 12.9619 ± 0.0003 Å
• α: 108.51 ± 0.001°
• β: 90.659 ± 0.001°
• γ: 114.726 ± 0.001°
• Cell volume: 695.85 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes