Information card for entry 2232552

Structure parameters

• Chemical name: 6',7'-Dimethoxy-1',2'-dihydrospiro[cyclohexane-1,2'-quinazoline]-4'(3'<i>H</i>)-one
• Formula: C15 H20 N2 O3
• Calculated formula: C15 H20 N2 O3
• SMILES: O(c1cc2NC3(NC(=O)c2cc1OC)CCCCC3)C
• Title of publication: 6',7'-Dimethoxy-1',2'-dihydrospiro[cyclohexane-1,2'-quinazolin]-4'(3'<i>H</i>)-one
• Authors of publication: Zhang, Li-Jun; Song, Yang; Luo, Xiang-Ning; Li, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3389
• a: 11.667 ± 0.002 Å
• b: 9.6376 ± 0.0019 Å
• c: 12.307 ± 0.003 Å
• α: 90°
• β: 101.02 ± 0.03°
• γ: 90°
• Cell volume: 1358.3 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1
• 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