Information card for entry 4023812

Structure parameters

• Formula: C14 H12 Cl2 O2
• Calculated formula: C14 H12 Cl2 O2
• SMILES: Clc1c(cc2ccc(OC)cc2c1C=O)CCCl
• Title of publication: Vilsmeier-Haack Reaction of 1-Cyclopropyl-2-arylethanones
• Authors of publication: Xiang-Ying Tang; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8317 - 8320
• a: 4.4303 ± 0.0009 Å
• b: 10.037 ± 0.002 Å
• c: 14.798 ± 0.003 Å
• α: 87.946 ± 0.004°
• β: 87.265 ± 0.004°
• γ: 79.808 ± 0.003°
• Cell volume: 646.7 ± 0.2 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: 0.0515
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No