Information card for entry 1553145

Structure parameters

• Formula: C26 H17 O3 P
• Calculated formula: C26 H17 O3 P
• SMILES: [P@]1(=O)(Oc2c3ccccc3ccc2c2ccccc12)Oc1cccc2ccccc12
• Title of publication: Efficient synthesis of P-chiral biaryl phosphonates by stereoselective intramolecular cyclization
• Authors of publication: Xu, Guangqing; Li, Minghong; Wang, Shouliang; Tang, Wenjun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1342
• a: 8.4926 ± 0.0017 Å
• b: 12.013 ± 0.002 Å
• c: 19.248 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1963.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No