Information card for entry 4024398

Structure parameters

• Formula: C15 H21 Br O3
• Calculated formula: C15 H21 Br O3
• SMILES: Br[C@](C(=O)OC)(C)[C@H](OCc1ccccc1)C(C)C.Br[C@@](C(=O)OC)(C)[C@@H](OCc1ccccc1)C(C)C
• Title of publication: Raising the Ceiling of Diastereoselectivity in Hydrogen Transfer on Acyclic Radicals
• Authors of publication: Irina Denissova; Luca Maretti; Brian C. Wilkes; J.C. Scaiano; Yvan Guindon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2438 - 2446
• a: 16.6579 ± 0.0007 Å
• b: 6.185 ± 0.0003 Å
• c: 15.0265 ± 0.0006 Å
• α: 90°
• β: 98.553 ± 0.002°
• γ: 90°
• Cell volume: 1530.95 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No