Information card for entry 7151267

Structure parameters

• Formula: C27 H30 Cl O4 P
• Calculated formula: C27 H30 Cl O4 P
• SMILES: Cl[C@H]([C@H](OP(=O)(c1ccccc1)c1ccccc1)CCC(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Diphenylphosphinoyl chloride as a chlorinating agent‒the selective double activation of 1,2-diols.
• Authors of publication: Fox, David J.; Pedersen, Daniel Sejer; Petersen, Asger B.; Warren, Stuart
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 3117 - 3119
• a: 5.8203 ± 0.001 Å
• b: 11.4038 ± 0.0002 Å
• c: 37.8022 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2509.1 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No