Information card for entry 4024704

Structure parameters

• Formula: C16 H20 Br O5 P
• Calculated formula: C16 H20 Br O5 P
• SMILES: P1(=O)(OCC(CO1)(C)C)[C@@]1([C@@H](O)c2cc(Br)ccc2OC1=C)C.P1(=O)(OCC(CO1)(C)C)[C@]1([C@H](O)c2cc(Br)ccc2OC1=C)C
• 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: 21.347 ± 0.002 Å
• b: 21.347 ± 0.002 Å
• c: 7.5132 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3423.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No