Information card for entry 2228618

Structure parameters

• Chemical name: (<i>S</i>)-3-Bromo-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 Br N O3
• Calculated formula: C20 H30 Br N O3
• SMILES: BrC1=C([C@@H](O[C@H]2[C@H](C(C)C)CC[C@H](C2)C)OC1=O)N(CC=C)CC=C
• Title of publication: (<i>S</i>)-3-Bromo-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: Fu, Jian-Hua; Wang, Zhao-Yang; Li, Jian-Xiao; Tan, Yue-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3277
• a: 8.5215 ± 0.0016 Å
• b: 11.934 ± 0.002 Å
• c: 20.603 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2095.2 ± 0.7 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: 0.0652
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes