Information card for entry 2211003

Structure parameters

• Chemical name: 1,5-(4-Dichlorophenyl)-3-(2,5-dimethoxyphenyl)pentane-1,5-dione
• Formula: C25 H22 Cl2 O4
• Calculated formula: C25 H22 Cl2 O4
• SMILES: Clc1ccc(cc1)C(=O)CC(CC(=O)c1ccc(Cl)cc1)c1c(OC)ccc(OC)c1
• Title of publication: 1,5-(4-Dichlorophenyl)-3-(2,5-dimethoxyphenyl)pentane-1,5-dione
• Authors of publication: Jeannie Bee-Jan Teh; P. S. Patil; Hoong-Kun Fun; S. M. Dharmaprakash; Ibrahim Abdul Razak; Balakrishna Kalluraya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5024 - o5026
• a: 23.4679 ± 0.0008 Å
• b: 5.6373 ± 0.0002 Å
• c: 16.5149 ± 0.0005 Å
• α: 90°
• β: 96.104 ± 0.002°
• γ: 90°
• Cell volume: 2172.46 ± 0.13 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: 0.0825
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes