Information card for entry 2233208

Structure parameters

• Chemical name: 2-Ethoxy-5-methylbis[1,2,4]triazolo[1,5-<i>a</i>:4',3'-<i>c</i>]quinazoline
• Formula: C13 H12 N6 O
• Calculated formula: C13 H12 N6 O
• SMILES: O(c1nc2n(n1)c1c(c3n2c(nn3)C)cccc1)CC
• Title of publication: 2-Ethoxy-5-methylbis[1,2,4]triazolo[1,5-<i>a</i>:4',3'-<i>c</i>]quinazoline
• Authors of publication: Al-Salahi, Rashad; Geffken, Detlef; Bari, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o101
• a: 7.4121 ± 0.0011 Å
• b: 19.24 ± 0.003 Å
• c: 9.3096 ± 0.0014 Å
• α: 90°
• β: 109.051 ± 0.002°
• γ: 90°
• Cell volume: 1254.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0989
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes