Information card for entry 2233207

Structure parameters

• Chemical name: 6'-Bromo-1'<i>H</i>-spiro[cyclohexane-1,2'-pyrido[2,3- <i>d</i>]pyrimidin]-4'(3'<i>H</i>)-one
• Formula: C12 H14 Br N3 O
• Calculated formula: C12 H14 Br N3 O
• SMILES: Brc1cc2C(=O)NC3(Nc2nc1)CCCCC3
• Title of publication: 6'-Bromo-1'<i>H</i>-spiro[cyclohexane-1,2'-pyrido[2,3-<i>d</i>]pyrimidin]-4'(3'<i>H</i>)-one
• Authors of publication: Yang, Liupan; Shi, Daxin; Chen, Shu; Chai, Hongxin; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o178
• a: 10.591 ± 0.003 Å
• b: 12.359 ± 0.003 Å
• c: 9.116 ± 0.003 Å
• α: 90°
• β: 97.951 ± 0.004°
• γ: 90°
• Cell volume: 1181.8 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes