Information card for entry 4027245

Structure parameters

• Formula: C22 H27 O7 P
• Calculated formula: C22 H27 O7 P
• SMILES: P1(=O)(OCC(CO1)(C)C)C1c2ccccc2C(=C1C(=C)C)C(C(=O)OC)C(=O)OC
• 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: 13.0951 ± 0.001 Å
• b: 9.4194 ± 0.0007 Å
• c: 20.0552 ± 0.0012 Å
• α: 90°
• β: 117.713 ± 0.004°
• γ: 90°
• Cell volume: 2190 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No