Information card for entry 2209498

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Formula: C18 H16 Cl2 O4
• Calculated formula: C18 H16 Cl2 O4
• SMILES: Clc1c(C(=O)/C=C/c2c(OC)cc(OC)c(OC)c2)ccc(Cl)c1
• Title of publication: 1-(4-Chlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Jeannie Bee-Jan Teh; P. S. Patil; Hoong-Kun Fun; Ibrahim Abdul Razak; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2991 - o2992
• a: 8.4985 ± 0.0001 Å
• b: 9.3394 ± 0.0002 Å
• c: 11.4856 ± 0.0002 Å
• α: 83.199 ± 0.001°
• β: 74.701 ± 0.001°
• γ: 82.419 ± 0.001°
• Cell volume: 868.29 ± 0.03 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes