Information card for entry 2208489

Structure parameters

• Formula: C17 H16 Br2 O2 S
• Calculated formula: C17 H16 Br2 O2 S
• SMILES: Br[C@H](c1ccc(SC)cc1)[C@@H](Br)C(=O)c1ccc(OC)cc1.Br[C@@H](c1ccc(SC)cc1)[C@H](Br)C(=O)c1ccc(OC)cc1
• Title of publication: 2,3-Dibromo-1-(4-methoxyphenyl)-3-[4-(methylsulfanyl)phenyl]propan-1-one
• Authors of publication: Ray J. Butcher; Yathirajan, H. S.; Sarojini, B. K.; Narayana, B.; Mithun, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1629 - o1630
• a: 10.7585 ± 0.0007 Å
• b: 13.5889 ± 0.0009 Å
• c: 11.6754 ± 0.0007 Å
• α: 90°
• β: 96.971 ± 0.001°
• γ: 90°
• Cell volume: 1694.28 ± 0.19 ų
• Cell temperature: 376 ± 2 K
• Ambient diffraction temperature: 376 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No