Information card for entry 7155577

Structure parameters

• Formula: C16 H24 Br O5 P
• Calculated formula: C16 H24 Br O5 P
• SMILES: Brc1ccccc1C(=O)C[C@@](P(=O)(OC(C)C)OC(C)C)(O)C
• Title of publication: Organocatalytic Decarboxylative Aldol Reaction of β-Ketoacids with α-Ketophosphonates en route for the Enantioselective Synthesis of Tertiary α-Hydroxyphosphonates
• Authors of publication: Vamisetti, Ganga B.; Chowdhury, Raghunath; Ghosh, Sunil Kumar
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 19.4281 ± 0.0004 Å
• b: 8.92102 ± 0.00013 Å
• c: 11.7047 ± 0.0002 Å
• α: 90°
• β: 105.986 ± 0.002°
• γ: 90°
• Cell volume: 1950.19 ± 0.06 ų
• Cell temperature: 107.8 ± 0.4 K
• Ambient diffraction temperature: 107.8 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No