Information card for entry 2211108

Structure parameters

• Chemical name: (2E)-1-(3-Bromo-2-thienyl)-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-en-1-one
• Formula: C17 H17 Br O2 S
• Calculated formula: C17 H17 Br O2 S
• SMILES: Brc1ccsc1C(=O)/C=C/c1c(c(c(OC)cc1C)C)C
• Title of publication: (2<i>E</i>)-1-(3-Bromo-2-thienyl)-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-en-1-one
• Authors of publication: Yathirajan, H. S.; Narayana, B.; Ashalatha, B.; Sarojini, B. K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5010 - o5012
• a: 8.1973 ± 0.0007 Å
• b: 12.3023 ± 0.0011 Å
• c: 16.0999 ± 0.0013 Å
• α: 90°
• β: 103.953 ± 0.006°
• γ: 90°
• Cell volume: 1575.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes