Information card for entry 2221157

Structure parameters

• Chemical name: Cyclohexanespiro-2'-[2',3',6',7'-tetrahydro-1'<i>H</i>- cyclopenta[<i>d</i>]pyrimidin]-4'(5'<i>H</i>)-one
• Formula: C12 H18 N2 O
• Calculated formula: C12 H18 N2 O
• SMILES: O=C1NC2(NC3=C1CCC3)CCCCC2
• Title of publication: Cyclohexanespiro-2'-[2',3',6',7'-tetrahydro-1'<i>H</i>-cyclopenta[<i>d</i>]pyrimidin]-4'(5'<i>H</i>)-one
• Authors of publication: Shi, Daxin; Qian, Dongfeng; Zhang, Qi; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o615
• a: 10.294 ± 0.002 Å
• b: 10.461 ± 0.002 Å
• c: 10.659 ± 0.002 Å
• α: 90°
• β: 112.7 ± 0.03°
• γ: 90°
• Cell volume: 1058.9 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes