Information card for entry 4024701

Structure parameters

• Formula: C21 H20 Br O4 P
• Calculated formula: C21 H20 Br O4 P
• SMILES: P1(=O)(OCC(CO1)(C)C)C(=C1Oc2c(C=C1)cc(Br)cc2)c1ccccc1
• Title of publication: Reactivity of Allenylphosphonates toward Salicylaldehydes and Activated Phenols: Facile Synthesis of Chromenes and Substituted Butadienes
• Authors of publication: N. N. Bhuvan Kumar; M. Nagarjuna Reddy; K. C. Kumara Swamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5395 - 5404
• a: 17.0547 ± 0.0018 Å
• b: 8.954 ± 0.0009 Å
• c: 12.7659 ± 0.0013 Å
• α: 90°
• β: 96.655 ± 0.002°
• γ: 90°
• Cell volume: 1936.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No