Information card for entry 2208615

Structure parameters

• Chemical name: 2-Bromo-1-(4-methylphenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Formula: C17 H15 Br O S
• Calculated formula: C17 H15 Br O S
• SMILES: BrC(=C\c1ccc(SC)cc1)/C(=O)c1ccc(cc1)C
• Title of publication: 2-Bromo-1-(4-methylphenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Authors of publication: Ray J. Butcher; Yathirajan, H. S.; Anilkumar, H. G.; Sarojini, B. K.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1659 - o1661
• a: 7.9708 ± 0.0009 Å
• b: 5.5031 ± 0.0006 Å
• c: 16.9923 ± 0.0018 Å
• α: 90°
• β: 98.291 ± 0.002°
• γ: 90°
• Cell volume: 737.56 ± 0.14 ų
• Cell temperature: 366 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes