Information card for entry 7232275

Structure parameters

• Chemical name: (2RS,3RS)-2-bromo-1-(4-chlorophenyl)-3-hydroxy-3-(2-nitrophenyl)-propan-1-one
• Formula: C15 H11 Br Cl N O4
• Calculated formula: C15 H11 Br Cl N O4
• Title of publication: Intermolecular head-to-head interaction of carbonyl groups in bicyclic hydrogen-bonded synthon based on β-hydroxy ketones
• Authors of publication: Fayzullin, Robert R.; Shteingolts, Sergey A.; Lodochnikova, Olga A.; Mamedova, Vera L.; Korshin, Dmitry E.; Mamedov, Vakhid A.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 1587
• a: 14.847 ± 0.011 Å
• b: 7.932 ± 0.006 Å
• c: 14.919 ± 0.011 Å
• α: 90°
• β: 118.211 ± 0.009°
• γ: 90°
• Cell volume: 1548 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No