Information card for entry 1554890

Structure parameters

• Chemical name: (2R,4R,5R)-2,5-dichlorohexane-1,3-diyl bis((4-bromophenyl)carbamate)
• Formula: C13 H16 Br Cl2 N O3
• Calculated formula: C13 H16 Br Cl2 N O3
• SMILES: Brc1ccc(NC(=O)OC[C@@H](Cl)[C@H](O)C[C@H](Cl)C)cc1
• 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: 10.669 ± 0.003 Å
• b: 4.7706 ± 0.0014 Å
• c: 15.964 ± 0.005 Å
• α: 90°
• β: 107.952 ± 0.004°
• γ: 90°
• Cell volume: 773 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• 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