Information card for entry 2221874

Structure parameters

• Chemical name: 6'-Methyl-1',2',3',4'-tetrahydrospirocyclohexane-2'-quinazolin-4'-one
• Formula: C14 H18 N2 O
• Calculated formula: C14 H18 N2 O
• SMILES: O=C1NC2(Nc3ccc(cc13)C)CCCCC2
• Title of publication: 6'-Methyl-1',2',3',4'-tetrahydrospirocyclohexane-2'-quinazolin-4'-one
• Authors of publication: Ling, Zhang; Shi, Daxin; Yanqiu, Fan; Wei, Xia; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1097
• a: 9.4077 ± 0.0019 Å
• b: 11.853 ± 0.002 Å
• c: 11.067 ± 0.002 Å
• α: 90°
• β: 106.44 ± 0.03°
• γ: 90°
• Cell volume: 1183.6 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes