Information card for entry 2219907

Structure parameters

• Chemical name: 5-Bromo-5-bromomethyl-2-phenoxy-1,3,2-dioxaphosphorinan-2-one
• Formula: C10 H11 Br2 O4 P
• Calculated formula: C10 H11 Br2 O4 P
• SMILES: BrC1(COP(=O)(OC1)Oc1ccccc1)CBr
• Title of publication: 5-Bromo-5-bromomethyl-2-phenoxy-1,3,2-dioxaphosphorinan-2-one
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Adak, Avijit Kr.; Maity, Annada C.; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2228 - o2229
• a: 12.1315 ± 0.0003 Å
• b: 6.3095 ± 0.0001 Å
• c: 16.8901 ± 0.0003 Å
• α: 90°
• β: 92.196 ± 0.002°
• γ: 90°
• Cell volume: 1291.88 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes