Information card for entry 2229526

Structure parameters

• Chemical name: [(2<i>R</i>,5<i>R</i>,6<i>S</i>,9<i>R</i>)-6-Isopropyl-9-methyl-1,4- dioxaspiro[4.5]decan-2-yl]methyl 4-bromobenzoate
• Formula: C20 H27 Br O4
• Calculated formula: C20 H27 Br O4
• SMILES: C[C@@H]1CC[C@H]([C@]2(C1)OC[C@@H](O2)COC(=O)c1ccc(cc1)Br)C(C)C
• Title of publication: [(2<i>R</i>,5<i>R</i>,6<i>S</i>,9<i>R</i>)-6-Isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-2-yl]methyl 4-bromobenzoate
• Authors of publication: Kiessling, Anthony; Zeller, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o733 - o734
• a: 42.976 ± 0.007 Å
• b: 5.5763 ± 0.0009 Å
• c: 16.072 ± 0.003 Å
• α: 90°
• β: 92.618 ± 0.002°
• γ: 90°
• Cell volume: 3847.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes