Information card for entry 2233339

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
• Formula: C16 H15 Br O4 S
• Calculated formula: C16 H15 Br O4 S
• SMILES: Brc1sc(C(=O)/C=C/c2c(OC)c(OC)c(OC)cc2)cc1
• Title of publication: (2<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Sunitha, K.; Devarajegowda, H. C.; Al-eryani, Waleed Fadl Ali; Prasad, Y. Rajendra; Kumar, A. Uma Mahesh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o61
• a: 8.114 ± 0.005 Å
• b: 12.775 ± 0.005 Å
• c: 15.404 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.813 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1577.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes