Information card for entry 2212538

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>S</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: o1324 - o1326
• a: 10.167 ± 0.0002 Å
• b: 10.167 ± 0.0002 Å
• c: 16.7997 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1736.55 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes