Information card for entry 7232272

Structure parameters

• Chemical name: (2RS,3RS)-2-bromo-3-hydroxy-1-(4-methylphenyl)-3-(2-nitrophenyl)-propan-1-one
• Formula: C16 H14 Br N O4
• Calculated formula: C16 H14 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: 7.8816 ± 0.0008 Å
• b: 10.022 ± 0.001 Å
• c: 10.4165 ± 0.0011 Å
• α: 106.091 ± 0.004°
• β: 94.967 ± 0.005°
• γ: 100.946 ± 0.004°
• Cell volume: 767.68 ± 0.14 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: 0.0644
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No