Information card for entry 7106529

Structure parameters

• Formula: C9 H9 Br O
• Calculated formula: C9 H9 Br O
• SMILES: Br[C@H]1[C@@H](c2c(cccc2)C1)O.Br[C@@H]1[C@H](c2c(cccc2)C1)O
• Title of publication: Addition of halide to p-bond directly from aqueous NaX solution: a general strategy for installation of two different functional groups
• Authors of publication: Palash Pandit; Krishnanka S. Gayen; Saikat Khamarui; Nirbhik Chatterjee; Dilip K. Maiti
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6933
• a: 12.286 ± 0.008 Å
• b: 4.978 ± 0.003 Å
• c: 14.499 ± 0.009 Å
• α: 90°
• β: 106.853 ± 0.008°
• γ: 90°
• Cell volume: 848.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No