Information card for entry 1520685

Structure parameters

• Formula: C21 H21 Cl O4
• Calculated formula: C21 H21 Cl O4
• SMILES: Cl[C@@]1(CCC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C.Cl[C@]1(CCC[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C
• 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: 15.5081 ± 0.0014 Å
• b: 11.7102 ± 0.0009 Å
• c: 20.245 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3676.6 ± 0.6 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No