Information card for entry 7151179

Structure parameters

• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: [C@]12(C(=O)[C@@H]([C@](CC1)(O)C)CC2=O)CC.[C@@]12(C(=O)[C@H]([C@@](CC1)(O)C)CC2=O)CC
• Title of publication: Evaluating beta-amino acids as enantioselective organocatalysts of the Hajos-Parrish-Eder-Sauer-Wiechert reaction.
• Authors of publication: Davies, Stephen G.; Russell, Angela J.; Sheppard, Ruth L.; Smith, Andrew D.; Thomson, James E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 3190 - 3200
• a: 6.9811 ± 0.0002 Å
• b: 7.5933 ± 0.0002 Å
• c: 19.5994 ± 0.0006 Å
• α: 90°
• β: 94.874 ± 0.001°
• γ: 90°
• Cell volume: 1035.2 ± 0.05 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No