Information card for entry 7232273

Structure parameters

• Chemical name: (2RS,3RS)-2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
• Formula: C15 H12 Br N O4
• Calculated formula: C15 H12 Br 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: 7.746 ± 0.002 Å
• b: 7.881 ± 0.002 Å
• c: 12.467 ± 0.004 Å
• α: 92.37 ± 0.004°
• β: 103.44 ± 0.004°
• γ: 94.136 ± 0.004°
• Cell volume: 737 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1188
• 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