Information card for entry 2210331

Structure parameters

• Chemical name: (2E)-1-(3-Bromo-2-thienyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
• Formula: C15 H12 Br N O5 S
• Calculated formula: C15 H12 Br N O5 S
• SMILES: Brc1c(scc1)C(=O)/C=C/c1c(cc(c(c1)OC)OC)N(=O)=O
• Title of publication: (2<i>E</i>)-1-(3-Bromo-2-thienyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
• Authors of publication: Yathirajan, H. S.; Sarojini, B. K.; Narayana, B.; Ashala, B.V.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3964 - o3965
• a: 8.9032 ± 0.001 Å
• b: 9.0892 ± 0.0007 Å
• c: 19.307 ± 0.002 Å
• α: 90°
• β: 95.174 ± 0.009°
• γ: 90°
• Cell volume: 1556 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes