Information card for entry 4022209

Structure parameters

• Formula: C16 H17 Br O4 P
• Calculated formula: C16 H16 Br O4 P
• SMILES: Br[C@H]1[C@@H](O[P@](=O)(Oc2ccccc2)OCC1)c1ccccc1.Br[C@@H]1[C@H](O[P@@](=O)(Oc2ccccc2)OCC1)c1ccccc1
• Title of publication: Radical Contraction of 1,3,2-Dioxaphosphepanes to 1,3,2-Dioxaphosphorinanes: A Kinetic and ^17^O NMR Spectroscopic Study
• Authors of publication: David Crich; Fernando Sartillo-Piscil; Leticia Quintero-Cortes; Donald J. Wink
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 3360 - 3364
• a: 5.754 ± 0.004 Å
• b: 9.575 ± 0.004 Å
• c: 15.766 ± 0.017 Å
• α: 75.7 ± 0.06°
• β: 88.81 ± 0.07°
• γ: 74.05 ± 0.05°
• Cell volume: 808.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1617
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No