Information card for entry 2214021

Structure parameters

• Chemical name: (2E)-3-(2-Chlorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
• Formula: C15 H10 Cl N O3
• Calculated formula: C15 H10 Cl N O3
• SMILES: Clc1c(/C=C/C(=O)c2cc(N(=O)=O)ccc2)cccc1
• Title of publication: (2<i>E</i>)-3-(2-Chlorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
• Authors of publication: Sarojini, B. K.; Yathirajan, H. S.; Lakshmana, K.; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3211 - o3211
• a: 7.3643 ± 0.001 Å
• b: 12.8295 ± 0.0011 Å
• c: 13.9452 ± 0.0014 Å
• α: 90°
• β: 93.898 ± 0.009°
• γ: 90°
• Cell volume: 1314.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes