Information card for entry 4027246

Structure parameters

• Formula: C24 H21 O2 P
• Calculated formula: C24 H21 O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C1C(=C(C)C)C(=O)c2ccccc12
• 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: 6.6332 ± 0.0006 Å
• b: 19.8814 ± 0.0018 Å
• c: 15.591 ± 0.0014 Å
• α: 90°
• β: 105.794 ± 0.008°
• γ: 90°
• Cell volume: 1978.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No