Information card for entry 1520684

Structure parameters

• Formula: C13 H17 Cl O3
• Calculated formula: C13 H17 Cl O3
• SMILES: Cl[C@H]([C@@H](O)COC(=O)c1ccccc1)CCC.Cl[C@@H]([C@H](O)COC(=O)c1ccccc1)CCC
• Title of publication: Borinic Acid Catalyzed, Regioselective Chloroacylations and Chlorosulfonylations of 2,3-Epoxy Alcohols.
• Authors of publication: Tanveer, Kashif; Jarrah, Kareem; Taylor, Mark S.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3482 - 3485
• a: 28.508 ± 0.002 Å
• b: 5.4891 ± 0.0004 Å
• c: 8.1976 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1282.79 ± 0.17 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No