Information card for entry 2209167

Structure parameters

• Chemical name: chalcone‒ 2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylthio)phenyl]propan-1-one (1:1) co-crystal
• Formula: C34 H33 Br O3 S2
• Calculated formula: C34 H33 Br O3 S2
• SMILES: Br[C@H]([C@H](O)c1ccc(SC)cc1)C(=O)c1ccc(cc1)C.S(C)c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)C.Br[C@@H]([C@@H](O)c1ccc(SC)cc1)C(=O)c1ccc(cc1)C.S(C)c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)C
• Title of publication: Chalcone and its hydroxobromo derivative: a 1:1 mixed crystal containing chalcone and 2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylsulfanyl)phenyl]propan-1-one
• Authors of publication: Ray J. Butcher; Yathirajan, H. S.; Mithun, A.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2350 - o2352
• a: 10.5026 ± 0.0015 Å
• b: 11.4926 ± 0.0017 Å
• c: 13.1326 ± 0.0019 Å
• α: 97.173 ± 0.003°
• β: 98.157 ± 0.002°
• γ: 104.125 ± 0.002°
• Cell volume: 1500.5 ± 0.4 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No