Information card for entry 2212539

Structure parameters

• Chemical name: (1S,2R,2'S,3'aS,5R)-2'-[(1R)-1-Hydroxyethyl]-2-isopropyl-5,5'-dimethyl-3',3'a- dihydro-2'H-spiro[cyclohexane-1,6'-imidazo[1,5-b]isoxazol]-4'(5'H)-one
• Formula: C17 H30 N2 O3
• Calculated formula: C17 H30 N2 O3
• SMILES: C[C@@H]1CC[C@H]([C@]2(C1)N1O[C@@H](C[C@H]1C(=O)N2C)[C@@H](O)C)C(C)C
• Title of publication: (1<i>S</i>,2<i>R</i>,2'<i>S</i>,3'a<i>S</i>,5<i>R</i>)-2'-[(1<i>R</i>)-1-Hydroxyethyl]-2-isopropyl-5,5'-dimethyl-3',3'a-dihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one
• Authors of publication: Aouadi, Kaiss; Jeanneau, Erwann; Praly, Jean-Pierre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1327 - o1329
• a: 10.7391 ± 0.0009 Å
• b: 8.0956 ± 0.0004 Å
• c: 11.082 ± 0.001 Å
• α: 90°
• β: 109.682 ± 0.003°
• γ: 90°
• Cell volume: 907.17 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes