Information card for entry 2225798

Structure parameters

• Chemical name: 4-(2-Oxa-6-azaspiro[3.3]hept-6-yl)benzonitrile
• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: O1CC2(CN(c3ccc(cc3)C#N)C2)C1
• Title of publication: 4-(2-Oxa-6-azaspiro[3.3]hept-6-yl)benzonitrile
• Authors of publication: Li, Jian; Xu, Ting; Wu, Peng-Bo; Lu, Jing; Tang, Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1179
• a: 9.484 ± 0.004 Å
• b: 11.033 ± 0.004 Å
• c: 10.419 ± 0.004 Å
• α: 90°
• β: 113.186 ± 0.005°
• γ: 90°
• Cell volume: 1002.2 ± 0.7 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: 0.0549
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes