Information card for entry 8105694

Structure parameters

• Formula: C15 H11 N O3
• Calculated formula: C15 H11 N O3
• SMILES: c1(c(cccc1)N(=O)=O)C(=O)/C=C/c1ccccc1
• Title of publication: Crystal structure of (E)-1-(2–nitrophenyl)-3-phenylprop-2-en-1-one, C15H11NO3
• Authors of publication: Maluleka, Marole M; Mphahlele, Malose J
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 351 - 353
• a: 5.4092 ± 0.0002 Å
• b: 23.9605 ± 0.0008 Å
• c: 9.4887 ± 0.0003 Å
• α: 90°
• β: 96.08 ± 0.001°
• γ: 90°
• Cell volume: 1222.89 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0392
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No