Information card for entry 2223921

Structure parameters

• Chemical name: 4-Bromo-N-(diisopropoxyphosphoryl)benzamide
• Formula: C13 H19 Br N O4 P
• Calculated formula: C13 H19 Br N O4 P
• SMILES: Brc1ccc(cc1)C(=O)NP(=O)(OC(C)C)OC(C)C
• Title of publication: 4-Bromo-<i>N</i>-(diisopropoxyphosphoryl)benzamide
• Authors of publication: Strasser, Christoph E.; Sheng, Xia; Safin, Damir A.; Raubenheimer, Helgard G.; Luckay, Robert C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2926
• a: 8.611 ± 0.001 Å
• b: 19.786 ± 0.003 Å
• c: 9.849 ± 0.001 Å
• α: 90°
• β: 95.357 ± 0.002°
• γ: 90°
• Cell volume: 1670.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes