Information card for entry 1555782

Structure parameters

• Formula: C14 H21 Br O
• Calculated formula: C14 H21 Br O
• SMILES: Br[C@H]1CCC(=O)[C@@]2(CC=C(C)CC2)C1(C)C.Br[C@@H]1CCC(=O)[C@]2(CC=C(C)CC2)C1(C)C
• Title of publication: Strategies for the Total Synthesis of Diverse Bromo-Chamigrenes.
• Authors of publication: Shen, Minxing; Kretschmer, Manuel; Brill, Zachary G.; Snyder, Scott A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5018 - 5021
• a: 6.2175 ± 0.0007 Å
• b: 13.6079 ± 0.0015 Å
• c: 15.1894 ± 0.0016 Å
• α: 90°
• β: 93.374 ± 0.003°
• γ: 90°
• Cell volume: 1282.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No