Information card for entry 1518584

Structure parameters

• Formula: C32 H33 Br N O2 P
• Calculated formula: C32 H33 Br N O2 P
• SMILES: Brc1cc(c(c(P(c2ccccc2)c2ccccc2)c1C(=O)N(C(C)C)C(C)C)OC)c1ccccc1
• Title of publication: Regioselective derivatizations of a tribrominated atropisomeric benzamide scaffold.
• Authors of publication: Barrett, Kimberly T.; Miller, Scott J.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 580 - 583
• a: 8.4438 ± 0.0002 Å
• b: 10.9189 ± 0.0003 Å
• c: 32.745 ± 0.002 Å
• α: 90°
• β: 95.201 ± 0.007°
• γ: 90°
• Cell volume: 3006.6 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0821
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No