Information card for entry 4027248

Structure parameters

• Formula: C26 H25 O2 P
• Calculated formula: C26 H25 O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1c2ccccc2oc1C1CCCCC1
• 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: 9.892 ± 0.003 Å
• b: 11.884 ± 0.004 Å
• c: 18.63 ± 0.006 Å
• α: 97.442 ± 0.005°
• β: 98.266 ± 0.006°
• γ: 90.151 ± 0.005°
• Cell volume: 2148.6 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No