Information card for entry 2243304

Structure parameters

• Chemical name: (<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-\ one‒(<i>Z</i>)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-\ 1-en-1-ol (0.93/0/07)
• Formula: C12 H9.14 Cl O S2
• Calculated formula: C12 H9.14 Cl O S2
• Title of publication: Unexpected formation of a co-crystal containing the chalcone (<i>E</i>)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one and the keto‒enol tautomer (<i>Z</i>)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-1-en-1-ol
• Authors of publication: Al-Refai, Mahmoud; Ali, Basem F.; Geyer, Armin; Harms, Klaus; Marsch, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 477 - 480
• a: 7.3709 ± 0.0004 Å
• b: 7.5063 ± 0.0004 Å
• c: 12.4247 ± 0.0006 Å
• α: 84.126 ± 0.004°
• β: 76.694 ± 0.004°
• γ: 62.372 ± 0.004°
• Cell volume: 592.69 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes