Information card for entry 4028389

Structure parameters

• Formula: C23 H21 O2 P
• Calculated formula: C23 H21 O2 P
• SMILES: c12ccc3ccccc3c1c1c3ccccc3ccc1P2(=O)C(C)C.O
• Title of publication: Investigation of the Reductive Cleavage of BINAP and Application to the Rapid Synthesis of Phospholes
• Authors of publication: Chris W. D. Gallop; Mariusz Bobin; Petra Hourani; Jessica Dwyer; S. Mark Roe; Eddy M. E. Viseux
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6522 - 6528
• a: 7.8304 ± 0.0001 Å
• b: 22.5042 ± 0.0002 Å
• c: 21.5517 ± 0.0003 Å
• α: 90°
• β: 91.894 ± 0.001°
• γ: 90°
• Cell volume: 3795.7 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No