Information card for entry 2213564

Structure parameters

• Chemical name: 3-(3-Methylphenoxy)-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-one
• Formula: C15 H15 O4 P
• Calculated formula: C15 H15 O4 P
• SMILES: P1(=O)(OCc2c(CO1)cccc2)Oc1cc(C)ccc1
• Title of publication: 3-(3-Methylphenoxy)-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-one
• 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: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2405 - o2406
• a: 9.4405 ± 0.001 Å
• b: 15.2017 ± 0.0016 Å
• c: 9.7458 ± 0.001 Å
• α: 90°
• β: 95.782 ± 0.002°
• γ: 90°
• Cell volume: 1391.5 ± 0.3 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: 0.0537
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes