Information card for entry 1554902

Structure parameters

• Chemical name: (3S,4R)-2,4-dichlorohexane-1,3-diol
• Formula: C6 H12 Cl2 O2
• Calculated formula: C6 H12 Cl2 O2
• SMILES: Cl[C@H]([C@@H](O)[C@H](Cl)CC)CO
• Title of publication: Stereochemical studies of the opening of chloro vinyl epoxides: cyclic chloronium ions as intermediates.
• Authors of publication: Shemet, Andrej; Sarlah, David; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1878 - 1881
• a: 5.8932 ± 0.0006 Å
• b: 9.8358 ± 0.001 Å
• c: 14.7998 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 857.86 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No