Information card for entry 2231381

Structure parameters

• Chemical name: (5<i>S</i>)-3-Chloro-4-diallylamino-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2- isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one
• Formula: C20 H30 Cl N O3
• Calculated formula: C20 H30 Cl N O3
• SMILES: ClC1=C([C@@H](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)OC1=O)N(CC=C)CC=C
• Title of publication: (5<i>S</i>)-3-Chloro-4-diallylamino-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one
• Authors of publication: Huang, Dong-Na; Tan, Yue-He; Fu, Jian-Hua; Wang, Zhao-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2050
• a: 8.454 ± 0.0017 Å
• b: 11.722 ± 0.002 Å
• c: 20.648 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2046.2 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes