Information card for entry 8106224

Structure parameters

• Formula: C27 H22 Br Cl N2 O5
• Calculated formula: C27 H22 Br Cl N2 O5
• Title of publication: Crystal structure of (E)-N-(2-(benzylamino)-2-oxo-1-(4-oxo-4H-chromen-3-yl)ethyl)-N-(4-bromophenyl)-3-chloroacrylamide hydrate, C27H22BrClN2O5
• Authors of publication: Meng, Jiang Ping; Lei, Jie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 589 - 590
• a: 6.8549 ± 0.0004 Å
• b: 13.2863 ± 0.0012 Å
• c: 14.369 ± 0.0013 Å
• α: 85.944 ± 0.007°
• β: 84.882 ± 0.006°
• γ: 89.932 ± 0.006°
• Cell volume: 1300.18 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No