Information card for entry 4036312

Structure parameters

• Formula: C23 H21 O2 P
• Calculated formula: C23 H21 O2 P
• SMILES: [P]1(=O)(c2c3ccccc3ccc2CC1)c1c2ccccc2ccc1.OC
• Title of publication: Cyclic Phosphine Oxides and Phosphinamides from Di-Grignard Reagents and Phosphonic Dichlorides: Modular Access to Annulated Phospholanes.
• Authors of publication: Gregson, Aaron M.; Wales, Steven M.; Bailey, Stephen J.; Willis, Anthony C.; Keller, Paul A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9774 - 9780
• a: 12.7936 ± 0.0001 Å
• b: 16.4968 ± 0.0001 Å
• c: 16.9867 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3585.1 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0326
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No