Information card for entry 2218888

Structure parameters

• Common name: 8-Aza-14-phenylisoxazolo[2,3-<i>g</i>]spiro[5.6]dodecane
• Chemical name: (±)-2'-Phenylcyclohexanespiro-4'-(azepano[1,2-b]isoxazolidine)
• Formula: C19 H27 N O
• Calculated formula: C19 H27 N O
• SMILES: O1N2[C@@H](C3(CCCCC3)CCCC2)C[C@@H]1c1ccccc1.O1N2[C@H](C3(CCCCC3)CCCC2)C[C@H]1c1ccccc1
• Title of publication: (±)-2'-Phenylcyclohexanespiro-4'-(azepano[1,2-<i>b</i>]isoxazolidine)
• Authors of publication: Crimmins, Daryl; Choi, Ka Wai; Boyd, Peter D. W.; Brimble, Margaret A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1535
• a: 9.8516 ± 0.0001 Å
• b: 10.456 ± 0.0001 Å
• c: 16.0957 ± 0.0001 Å
• α: 101.058 ± 0.001°
• β: 92.833 ± 0.001°
• γ: 96.527 ± 0.001°
• Cell volume: 1612.34 ± 0.03 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes