Information card for entry 2230771

Structure parameters

• Chemical name: 5'-Methyl-4'-oxo-7'-phenyl-3',4'-dihydro-1'<i>H</i>-spiro[cyclohexane-1,2'- quinazoline]-8'-carbonitrile
• Formula: C21 H21 N3 O
• Calculated formula: C21 H21 N3 O
• SMILES: O=C1NC2(Nc3c(c(cc(c13)C)c1ccccc1)C#N)CCCCC2
• Title of publication: 5'-Methyl-4'-oxo-7'-phenyl-3',4'-dihydro-1'<i>H</i>-spiro[cyclohexane-1,2'-quinazoline]-8'-carbonitrile
• Authors of publication: Tang, Jianhong; Shi, Daxin; Yan, Liupan; Liu, Xuan; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1672
• a: 7.1824 ± 0.0015 Å
• b: 11.233 ± 0.003 Å
• c: 11.43 ± 0.003 Å
• α: 101.858 ± 0.008°
• β: 93.794 ± 0.009°
• γ: 104.606 ± 0.009°
• Cell volume: 866.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes