Information card for entry 2233106

Structure parameters

• Chemical name: (3<i>S</i>*,4<i>S</i>*,<i>E</i>)-<i>tert</i>-Butyl 3,4-dibromo-5-oxocyclooct-1-enecarboxylate
• Formula: C13 H18 Br2 O3
• Calculated formula: C13 H18 Br2 O3
• SMILES: Br[C@H]1C=C(CCCC(=O)[C@@H]1Br)C(=O)OC(C)(C)C.Br[C@@H]1C=C(CCCC(=O)[C@H]1Br)C(=O)OC(C)(C)C
• Title of publication: (3<i>S</i>*,4<i>S</i>*,<i>E</i>)-<i>tert</i>-Butyl 3,4-dibromo-5-oxocyclooct-1-enecarboxylate
• Authors of publication: Blanco, Magda; Garrido, Narciso M.; Sanz, Francisca; Diez, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o232
• a: 14.0658 ± 0.0004 Å
• b: 9.599 ± 0.0003 Å
• c: 11.2657 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1521.07 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes