Information card for entry 2311599

Structure parameters

• Chemical name: 2-(4-Nitrophenyl)-2-oxoethyl benzoate
• Formula: C15 H11 N O5
• Calculated formula: C15 H11 N O5
• SMILES: O(CC(=O)c1ccc(N(=O)=O)cc1)C(=O)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl benzoate.
• Authors of publication: Sheshadri, S. N.; Chidan Kumar, C. S.; Naveen, S.; Veeraiah, M. K.; Raghava Reddy, Kakarla; Warad, Ismail
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: Pt 11
• Pages of publication: 1719 - 1723
• a: 7.3371 ± 0.0004 Å
• b: 21.0051 ± 0.0011 Å
• c: 8.3069 ± 0.0004 Å
• α: 90°
• β: 102.711 ± 0.001°
• γ: 90°
• Cell volume: 1248.86 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No