Information card for entry 2212008

Structure parameters

• Chemical name: 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Formula: C15 H14 Br N O S
• Calculated formula: C15 H14 Br N O S
• SMILES: Brc1ccsc1C(=O)/C=C/c1ccc(N(C)C)cc1
• Title of publication: 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]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: 2
• Pages of publication: o1005 - o1007
• a: 9.6866 ± 0.0003 Å
• b: 12.6923 ± 0.0004 Å
• c: 12.8555 ± 0.0005 Å
• α: 94.444 ± 0.001°
• β: 101.673 ± 0.001°
• γ: 107.322 ± 0.001°
• Cell volume: 1461.51 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes