Information card for entry 4131645

Structure parameters

• Formula: C18 H26 Br2 O2
• Calculated formula: C18 H26 Br2 O2
• SMILES: Br[C@@H]1C(C2=C(O[C@@]3(CC2)C(=O)CC[C@H](Br)C3(C)C)CC1)(C)C.Br[C@H]1C(C2=C(O[C@]3(CC2)C(=O)CC[C@@H](Br)C3(C)C)CC1)(C)C
• Title of publication: Enantiospecific Solvolytic Functionalization of Bromochlorides.
• Authors of publication: Burckle, Alexander J.; Gál, Bálint; Seidl, Frederick J.; Vasilev, Vasil H.; Burns, Noah Z.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 38
• Pages of publication: 13562 - 13569
• a: 8.4426 ± 0.0007 Å
• b: 9.5333 ± 0.0007 Å
• c: 11.9143 ± 0.0009 Å
• α: 79.721 ± 0.001°
• β: 86.353 ± 0.001°
• γ: 71.283 ± 0.001°
• Cell volume: 893.62 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No