Information card for entry 2215004

Structure parameters

• Chemical name: (2E)-1-(3-Bromothien-2-yl)-3-phenylprop-2-en-1-one
• Formula: C13 H9 Br O S
• Calculated formula: C13 H9 Br O S
• SMILES: Brc1ccsc1C(=O)/C=C/c1ccccc1
• Title of publication: (2<i>E</i>)-1-(3-Bromothien-2-yl)-3-phenylprop-2-en-1-one
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Ashalatha, B. V.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3705 - o3706
• a: 17.321 ± 0.004 Å
• b: 5.4295 ± 0.0012 Å
• c: 24.6 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2313.5 ± 0.9 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1783
• 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: No