Information card for entry 2201890

Structure parameters

• Chemical name: r-2,c-6-di(4-chlorophenyl)-t-3,t-5-dimethyltetrahydropyran-4-one
• Formula: C19 H18 Cl2 O2
• Calculated formula: C19 H18 Cl2 O2
• SMILES: Clc1ccc([C@@H]2O[C@@H]([C@H](C(=O)[C@H]2C)C)c2ccc(Cl)cc2)cc1
• Title of publication: <i>r</i>-2,<i>c</i>-6-Bis(4-chlorophenyl)-<i>t</i>-3,<i>t</i>-5-dimethyltetrahydropyran-4-one
• Authors of publication: Jose Kavitha, Savaridasson; Sarangarajan, Thanjavur Ramabhadran; Thanikasalam, Kanagasabapathy; Panchanatheswaran, Krishnaswamy; Jeyaraman, Ramasubbu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o463 - o465
• a: 15.013 ± 0.001 Å
• b: 9.123 ± 0.0016 Å
• c: 25.462 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3487.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0794
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes