Information card for entry 4123258

Structure parameters

• Formula: C8 H16 Cl O P
• Calculated formula: C8 H16 Cl O P
• SMILES: C1(C(C(C)(C)P1(=O)Cl)C)(C)C
• Title of publication: A Phosphetane Catalyzes Deoxygenative Condensation of α-Keto Esters and Carboxylic Acids via P(III)/P(V)═O Redox Cycling.
• Authors of publication: Zhao, Wei; Yan, Patrick K.; Radosevich, Alexander T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 616 - 619
• a: 7.7635 ± 0.0011 Å
• b: 6.8938 ± 0.0009 Å
• c: 19.576 ± 0.003 Å
• α: 90°
• β: 101.058 ± 0.002°
• γ: 90°
• Cell volume: 1028.3 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No