Information card for entry 1554887

Structure parameters

• Chemical name: ca180213
• Formula: C13 H15 Br Cl N O3
• Calculated formula: C13 H15 Br Cl N O3
• SMILES: Brc1ccc(NC(=O)OC[C@@H]2O[C@H]2C[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: 4.8035 ± 0.0006 Å
• b: 8.2644 ± 0.001 Å
• c: 18.363 ± 0.002 Å
• α: 90°
• β: 94.441 ± 0.003°
• γ: 90°
• Cell volume: 726.79 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 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: 0.0354
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No