Information card for entry 2232731

Structure parameters

• Chemical name: (<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(3,4,5-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/c2cc(OC)c(OC)c(OC)c2)cc1
• Title of publication: (<i>E</i>)-1-(5-Bromothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Vepuri, Suresh B.; Devarajegowda, H. C.; Al-eryani, Waleed Fadl Ali; Lavanya, K.; Anbazhagan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3474
• a: 16.8923 ± 0.0007 Å
• b: 8.0793 ± 0.0006 Å
• c: 23.6427 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3226.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes