Information card for entry 4022210

Structure parameters

• Formula: C16 H17 O4 P
• Calculated formula: C16 H17 O4 P
• SMILES: P1(=O)(Oc2ccccc2)OC(CCCO1)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: 6.135 ± 0.006 Å
• b: 10.0595 ± 0.0008 Å
• c: 24.328 ± 0.005 Å
• α: 90°
• β: 92.74 ± 0.03°
• γ: 90°
• Cell volume: 1499.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.465
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No