Information card for entry 1516101

Structure parameters

• Common name: diphenyl
• Chemical name: diphenyl
• Formula: C20 H18 O5
• Calculated formula: C20 H18 O5
• SMILES: COC(=O)[C@@]1(O)C(=O)C[C@H]([C@H]1C(=O)c1ccccc1)c1ccccc1.COC(=O)[C@]1(O)C(=O)C[C@@H]([C@@H]1C(=O)c1ccccc1)c1ccccc1
• Title of publication: Divergent stereocontrol of acid catalyzed intramolecular aldol reactions of 2,3,7-triketoesters: synthesis of highly functionalized cyclopentanones.
• Authors of publication: Truong, Phong; Shanahan, Charles S.; Doyle, Michael P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3608 - 3611
• a: 16.4332 ± 0.0015 Å
• b: 5.5136 ± 0.0005 Å
• c: 18.3321 ± 0.0017 Å
• α: 90°
• β: 106.549 ± 0.0014°
• γ: 90°
• Cell volume: 1592.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No