Information card for entry 2212680

Structure parameters

• Chemical name: 1-(3-Bromo-2-thienyl)-3-(4-butoxyphenyl)prop-2-en-1-one
• Formula: C17 H17 Br O2 S
• Calculated formula: C17 H17 Br O2 S
• SMILES: Brc1ccsc1C(=O)/C=C/c1ccc(OCCCC)cc1
• Title of publication: 1-(3-Bromo-2-thienyl)-3-(4-butoxyphenyl)prop-2-en-1-one
• Authors of publication: Ray J. Butcher; Yathirajan, H. S.; Ashalatha, B. V.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1201 - o1203
• a: 9.2564 ± 0.0005 Å
• b: 7.7315 ± 0.0004 Å
• c: 22.4447 ± 0.0011 Å
• α: 90°
• β: 90.727 ± 0.001°
• γ: 90°
• Cell volume: 1606.14 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes