Information card for entry 2214650

Structure parameters

• Chemical name: (2E)-1-(3-Methyl-2-thienyl)-3-(3-nitrophenyl)prop-2-en-1-one
• Formula: C14 H11 N O3 S
• Calculated formula: C14 H11 N O3 S
• SMILES: s1c(C(=O)/C=C/c2cc(N(=O)=O)ccc2)c(cc1)C
• Title of publication: (2<i>E</i>)-1-(3-Methyl-2-thienyl)-3-(3-nitrophenyl)prop-2-en-1-one
• Authors of publication: Sarojini, B. K.; Narayana, B.; Vijesh, A. M.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3656 - o3656
• a: 13.934 ± 0.0018 Å
• b: 5.4166 ± 0.0004 Å
• c: 17.789 ± 0.002 Å
• α: 90°
• β: 108.13 ± 0.01°
• γ: 90°
• Cell volume: 1276 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes