Information card for entry 2203249

Structure parameters

• Chemical name: 3-(2,4-Dichlorophenyl)-1-(2-furyl)-3-hydroxypropan-1-one
• Formula: C13 H10 Cl2 O3
• Calculated formula: C13 H10 Cl2 O3
• SMILES: Clc1cc(Cl)ccc1C(O)CC(=O)c1occc1
• Title of publication: 3-(2,4-Dichlorophenyl)-1-(2-furyl)-3-hydroxypropan-1-one
• Authors of publication: Yu, Zhifang; Gu, Xiuyan; Zhao, Bing; Cao, Xiaoqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o168 - o169
• a: 7.933 ± 0.002 Å
• b: 8.737 ± 0.003 Å
• c: 9.907 ± 0.003 Å
• α: 79.464 ± 0.004°
• β: 72.596 ± 0.004°
• γ: 79.918 ± 0.005°
• Cell volume: 638.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes