Information card for entry 1554900

Structure parameters

• Chemical name: (2S,3R,5R)-ethyl 5-chloro-3-hydroxy-2-(((4-nitrophenyl)sulfonyl)oxy)hexanoate
• Formula: C14 H18 Cl N O8 S
• Calculated formula: C14 H18 Cl N O8 S
• SMILES: Cl[C@@H](C[C@@H](O)[C@H](OS(=O)(=O)c1ccc(N(=O)=O)cc1)C(=O)OCC)C
• 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: 6.1403 ± 0.001 Å
• b: 13.657 ± 0.003 Å
• c: 20.719 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1737.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 6
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No