Information card for entry 1505843

Structure parameters

• Formula: C10 H11 Br O
• Calculated formula: C10 H11 Br O
• SMILES: Br[C@H]1[C@@H](O)c2c(CC1)cccc2
• Title of publication: Enantioselective synthesis of vicinal halohydrins via dynamic kinetic resolution.
• Authors of publication: Ros, Abel; Magriz, Antonio; Dietrich, Hansjörg; Fernández, Rosario; Alvarez, Eleuterio; Lassaletta, José M
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 127 - 130
• a: 7.7125 ± 0.0008 Å
• b: 5.1434 ± 0.0005 Å
• c: 11.7032 ± 0.0011 Å
• α: 90°
• β: 102.305 ± 0.003°
• γ: 90°
• Cell volume: 453.58 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0455
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No