Information card for entry 2209666

Structure parameters

• Chemical name: 1-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one‒3-(3-chloro- 4,5-dimethoxyphenyl)-1-(4-chlorophenyl)-prop-2-en-1-one (19/1)
• Formula: C17.95 H16.85 Cl1.05 O3.95
• Calculated formula: C17.95 H16.85 Cl1.05 O3.95
• SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)Cl)cc(c1OC)OC
• Title of publication: A cocrystal of 1-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one (0.95:0.05)
• Authors of publication: Shea-Lin Ng; Ibrahim Abdul Razak; Hoong-Kun Fun; P. S. Patil; S. M. Dharmaprakash; Venkataraya Shettigar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2611 - o2613
• a: 7.5517 ± 0.0001 Å
• b: 15.9894 ± 0.0002 Å
• c: 13.6914 ± 0.0002 Å
• α: 90°
• β: 107.491 ± 0.001°
• γ: 90°
• Cell volume: 1576.76 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes