Information card for entry 4027249

Structure parameters

• Formula: C24 H23 O2 P
• Calculated formula: C24 H23 O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C1c2ccccc2COC=1C(C)C
• Title of publication: Allenylphosphonates/Allenylphosphine Oxides as Intermediates/Precursors for Intramolecular Cyclization Leading to Phosphorus-Based Indenes, Indenones, Benzofurans, and Isochromenes
• Authors of publication: K. V. Sajna; K. C. Kumara Swamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5345 - 5356
• a: 11.4961 ± 0.0007 Å
• b: 14.8975 ± 0.0011 Å
• c: 16.1208 ± 0.0012 Å
• α: 90°
• β: 132.778 ± 0.004°
• γ: 90°
• Cell volume: 2026.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1116
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No