Information card for entry 2216198

Structure parameters

• Chemical name: (2E)-3-(5-Bromo-2-thienyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• Formula: C13 H9 Br O2 S
• Calculated formula: C13 H9 Br O2 S
• SMILES: Brc1sc(/C=C/C(=O)c2ccc(O)cc2)cc1
• Title of publication: (2<i>E</i>)-3-(5-Bromo-2-thienyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• Authors of publication: Narayana, B.; Lakshmana, K.; Sarojini, B. K.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4552 - o4552
• a: 13.2344 ± 0.0008 Å
• b: 11.0471 ± 0.0008 Å
• c: 16.1466 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2360.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes