Information card for entry 2227809

Structure parameters

• Chemical name: Spiro[cyclopentane-1,2'(1'<i>H</i>)-pyrido[2,3-<i>d</i>]pyrimidin]- 4'(3'<i>H</i>)-one
• Formula: C11 H13 N3 O
• Calculated formula: C11 H13 N3 O
• SMILES: O=C1NC2(Nc3ncccc13)CCCC2
• Title of publication: Spiro[cyclopentane-1,2'(1'<i>H</i>)-pyrido[2,3-<i>d</i>]pyrimidin]-4'(3'<i>H</i>)-one
• Authors of publication: Shi, Daxin; Yang, Liupan; Tang, Jianhong; Wang, Xiuzhen; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2301
• a: 10.4 ± 0.001 Å
• b: 12.165 ± 0.0015 Å
• c: 15.37 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1944.6 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes