Information card for entry 2229390

Structure parameters

• Chemical name: (5<i>S</i>)-3-Chloro-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5- methylcyclohexyloxy]-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
• Formula: C20 H32 Cl N O3
• Calculated formula: C20 H32 Cl N O3
• SMILES: ClC1=C([C@@H](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)OC1=O)N1CCC(CC1)C
• Title of publication: (5<i>S</i>)-3-Chloro-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
• Authors of publication: Wang, Xiao-Mei; Fu, Jian-Hua; Cai, Song-Liang; Wang, Zhao-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o656
• a: 9.187 ± 0.005 Å
• b: 9.248 ± 0.005 Å
• c: 24.987 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2122.9 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes