Information card for entry 2241356

Structure parameters

• Chemical name: (±)-(5<i>SR</i>,6<i>SR</i>)-6-Ethenyl-1-[(<i>RS</i>)-1-phenylethoxy]-1-azaspiro[4.5]decan-2-one
• Formula: C19 H25 N O2
• Calculated formula: C19 H25 N O2
• SMILES: N1(C(=O)CC[C@@]21CCCC[C@H]2C=C)O[C@H](C)c1ccccc1.N1(C(=O)CC[C@]21CCCC[C@@H]2C=C)O[C@@H](C)c1ccccc1
• Title of publication: Crystal structure of (±)-(5<i>SR</i>,6<i>SR</i>)-6-ethenyl-1-[(<i>RS</i>)-1-phenylethoxy]-1-azaspiro[4.5]decan-2-one
• Authors of publication: Oishi, Takeshi; Yamamoto, Shio; Yokoyama, Takashi; Kobayashi, Akihiro; Sato, Takaaki; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1528 - 1530
• a: 8.9032 ± 0.0005 Å
• b: 9.6307 ± 0.0005 Å
• c: 11.3401 ± 0.0006 Å
• α: 93.306 ± 0.002°
• β: 108.71 ± 0.002°
• γ: 114.929 ± 0.002°
• Cell volume: 813.83 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0484
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes