Information card for entry 2210761

Structure parameters

• Chemical name: 1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one‒ 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one‒ 3-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (0.893/0.104/0.003)
• Formula: C18.89 H19.66 Cl0.11 O3.89
• Calculated formula: C18.887 H19.661 Cl0.113 O3.887
• SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)C)cc(c1OC)OC
• Title of publication: The 0.893/0.104/0.003 cocrystal of 1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one, 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one and 3-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• Authors of publication: Shea-Lin Ng; Ibrahim Abdul Razak; Hoong-Kun Fun; P. S. Patil; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4650 - o4652
• a: 12.0743 ± 0.0002 Å
• b: 8.9473 ± 0.0002 Å
• c: 15.0565 ± 0.0003 Å
• α: 90°
• β: 97.683 ± 0.001°
• γ: 90°
• Cell volume: 1611.99 ± 0.06 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: 0.0718
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes