Information card for entry 1505844

Structure parameters

• Formula: C6 H11 Br O
• Calculated formula: C6 H11 Br O
• SMILES: Br[C@H]1[C@@H](O)CCCC1
• 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: 23.7316 ± 0.0016 Å
• b: 6.1829 ± 0.0004 Å
• c: 15.0644 ± 0.0011 Å
• α: 90°
• β: 103.579 ± 0.002°
• γ: 90°
• Cell volume: 2148.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No