Information card for entry 2201883

Structure parameters

• Chemical name: r-2,c-6-Di(p-tolyl)-t-3,t-5-dimethyltetrahydropyran-4-one
• Formula: C21 H24 O2
• Calculated formula: C21 H24 O2
• SMILES: O1[C@H]([C@@H](C(=O)[C@@H]([C@H]1c1ccc(cc1)C)C)C)c1ccc(cc1)C
• Title of publication: <i>r</i>-2,<i>c</i>-6-Bis(<i>p</i>-tolyl)-<i>t</i>-3,<i>t</i>-5-dimethyltetrahydropyran-4-one
• Authors of publication: Krishnamoorthy, Belli Sundaram; 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: o461 - o462
• a: 9.0894 ± 0.0018 Å
• b: 25.813 ± 0.003 Å
• c: 15.1605 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3557 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1547
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes