Information card for entry 2232689

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2,5-Dimethylthiophen-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
• Formula: C15 H13 N O3 S
• Calculated formula: C15 H13 N O3 S
• SMILES: s1c(c(C(=O)/C=C/c2cc(N(=O)=O)ccc2)cc1C)C
• Title of publication: (2<i>E</i>)-1-(2,5-Dimethylthiophen-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3333
• a: 7.3802 ± 0.0005 Å
• b: 13.7973 ± 0.0009 Å
• c: 13.4638 ± 0.0008 Å
• α: 90°
• β: 96.997 ± 0.003°
• γ: 90°
• Cell volume: 1360.77 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.092
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes