Information card for entry 2237560

Structure parameters

• Chemical name: (1'<i>S</i>,4'<i>S</i>)-5-(2,5-Dimethylphenyl)-4'-methoxy-6-oxa-3-azaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexan]-4-one
• Formula: C18 H23 N O3
• Calculated formula: C18 H23 N O3
• SMILES: O=C1NC2([C@H]3O[C@@]13c1c(ccc(c1)C)C)CCC(OC)CC2.O=C1NC2([C@@H]3O[C@]13c1c(ccc(c1)C)C)CCC(OC)CC2
• Title of publication: (1'<i>S</i>,4'<i>S</i>)-5-(2,5-Dimethylphenyl)-4'-methoxy-6-oxa-3-azaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexan]-4-one
• Authors of publication: He, Xing-Rui; Xu, Bing-Rong; Cheng, Jing-Li; Zhao, Jin-Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o453
• a: 9.1932 ± 0.0004 Å
• b: 9.8139 ± 0.0004 Å
• c: 17.6979 ± 0.0007 Å
• α: 90°
• β: 91.198 ± 0.001°
• γ: 90°
• Cell volume: 1596.38 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes