Information card for entry 2222945

Structure parameters

• Common name: 2,3-gexamethylene-3,4-dihydroquinazolin-4-one
• Chemical name: 6,7,8,9,10,11-Hexahydro-13<i>H</i>-azocino[2,1-<i>b</i>]quinazolin-13-one
• Formula: C14 H16 N2 O
• Calculated formula: C14 H16 N2 O
• SMILES: O=c1c2ccccc2nc2n1CCCCCC2
• Title of publication: 6,7,8,9,10,11-Hexahydro-13<i>H</i>-azocino[2,1-<i>b</i>]quinazolin-13-one
• Authors of publication: Okmanov, Rasul Ya.; Samarov, Zafir U.; Turgunov, Kambarali K.; Tashkhodjaev, Bakhodir; Shakhidoyatov, Khusniddin M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1776
• a: 9.549 ± 0.0019 Å
• b: 10.584 ± 0.002 Å
• c: 11.693 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1181.8 ± 0.4 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes