Information card for entry 1508286

Structure parameters

• Chemical name: organic compound
• Formula: C14 H16 O5
• Calculated formula: C14 H16 O5
• SMILES: COC(=O)[C@@]1(O)[C@@H](O)CC[C@H]1C(=O)c1ccccc1.COC(=O)[C@]1(O)[C@H](O)CC[C@@H]1C(=O)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: 6.5631 ± 0.0004 Å
• b: 9.7944 ± 0.0006 Å
• c: 11.1236 ± 0.0006 Å
• α: 70.3642 ± 0.0007°
• β: 83.1234 ± 0.0008°
• γ: 71.5902 ± 0.0007°
• Cell volume: 638.92 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0716
• 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