Information card for entry 2215021

Structure parameters

• Chemical name: (2<i>R</i>,3a<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)- 4-Bromo-2-(4-methoxyphenyl)-7,7-dimethyl-3a,5a,8a,8b-tetrahydrobenzo[1,2- <i>d</i>:3,4-<i>d</i>']bis[1,3]dioxole
• Formula: C17 H19 Br O5
• Calculated formula: C17 H19 Br O5
• SMILES: O1[C@H](O[C@@H]2C(=C[C@H]3OC(O[C@H]3[C@H]12)(C)C)Br)c1ccc(cc1)OC
• Title of publication: (2<i>R</i>,3a<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-4-Bromo-2-(4-methoxyphenyl)-7,7-dimethyl-3a,5a,8a,8b-tetrahydrobenzo[1,2-<i>d</i>:3,4-<i>d</i>']bis[1,3]dioxole
• Authors of publication: Martin G. Banwell; Okanya J. Kokas; Anthony C. Willis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3820 - o3820
• a: 5.2285 ± 0.0001 Å
• b: 33.4467 ± 0.0009 Å
• c: 9.4726 ± 0.0003 Å
• α: 90°
• β: 91.7226 ± 0.0012°
• γ: 90°
• Cell volume: 1655.78 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9659
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes