Information card for entry 7051811

Structure parameters

• Chemical name: 2-[1-(2-chlorophenyl)ethyl]-1-phenylbutane-1.3-dione
• Formula: C18 H17 Cl O2
• Calculated formula: C18 H17 Cl O2
• SMILES: Clc1c([C@H]([C@H](C(=O)c2ccccc2)C(=O)C)C)cccc1.Clc1c([C@@H]([C@@H](C(=O)c2ccccc2)C(=O)C)C)cccc1
• Title of publication: Substituent effects on keto‒enol tautomerization of β-diketones from X-ray structural data and DFT calculations
• Authors of publication: Bertolasi, Valerio; Ferretti, Valeria; Gilli, Paola; Yao, Xiaoquan; Li, Chao-Jun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 694
• a: 7.1662 ± 0.0002 Å
• b: 11.4546 ± 0.0003 Å
• c: 38.421 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3153.82 ± 0.16 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No