Information card for entry 2207865

Structure parameters

• Chemical name: 3-(2-Chlorophenoxy)-1,5-dihydroxy-2,4,3-benzodioxaphosphepine 3-oxide
• Formula: C14 H12 Cl O4 P
• Calculated formula: C14 H12 Cl O4 P
• SMILES: P1(=O)(Oc2c(Cl)cccc2)OCc2c(CO1)cccc2
• Title of publication: 3-(2-Chlorophenoxy)-1,5-dihydroxy-2,4,3-benzodioxaphosphepine 3-oxide
• Authors of publication: J. Radha Krishna; Krishnaiah, M.; Stephen Babu,M.F.; Suresh Reddy, C.; Vedavati G. Puranik.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o249 - o250
• a: 13.585 ± 0.002 Å
• b: 8.719 ± 0.001 Å
• c: 13.106 ± 0.002 Å
• α: 90°
• β: 118.15 ± 0.02°
• γ: 90°
• Cell volume: 1368.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes