Information card for entry 1555780

Structure parameters

• Formula: C14 H21 Br O
• Calculated formula: C14 H21 Br O
• SMILES: Br[C@@H]1CCC(=O)[C@]2(C1(C)C)CC=C(CC2)C.Br[C@H]1CCC(=O)[C@@]2(C1(C)C)CC=C(CC2)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: 15.8482 ± 0.0007 Å
• b: 6.3578 ± 0.0003 Å
• c: 12.9413 ± 0.0005 Å
• α: 90°
• β: 90.951 ± 0.002°
• γ: 90°
• Cell volume: 1303.78 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0326
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No