Information card for entry 4112148

Structure parameters

• Formula: C11 H13 Br O2
• Calculated formula: C11 H13 Br O2
• SMILES: Br[C@H]1[C@@H]([C@H](O)c2ccccc2[C@@H]1O)C
• Title of publication: Scope of Palladium-Catalyzed Alkylative Ring Opening
• Authors of publication: Mark Lautens; Sheldon Hiebert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1437 - 1447
• a: 7.1939 ± 0.0003 Å
• b: 16.4714 ± 0.0012 Å
• c: 9.7749 ± 0.0006 Å
• α: 90°
• β: 111.938 ± 0.0018°
• γ: 90°
• Cell volume: 1074.39 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No