Information card for entry 2235771

Structure parameters

• Chemical name: 7'-Amino-1'<i>H</i>-spiro[cycloheptane-1,2'-pyrimido[4,5-<i>d</i>]pyrimidin]- 4'(3'<i>H</i>)-one
• Formula: C12 H17 N5 O
• Calculated formula: C12 H17 N5 O
• SMILES: O=C1NC2(Nc3nc(ncc13)N)CCCCCC2
• Title of publication: 7'-Amino-1'<i>H</i>-spiro[cycloheptane-1,2'-pyrimido[4,5-<i>d</i>]pyrimidin]-4'(3'<i>H</i>)-one
• Authors of publication: Chen, Shu; Shi, Daxin; Liu, Mingxing; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2546
• a: 10.798 ± 0.003 Å
• b: 10.365 ± 0.003 Å
• c: 11.341 ± 0.003 Å
• α: 90°
• β: 110.287 ± 0.004°
• γ: 90°
• Cell volume: 1190.6 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes