Information card for entry 1552069

Structure parameters

• Formula: C13 H16 O6
• Calculated formula: C13 H16 O6
• SMILES: C1(=O)[C@@H]2[C@@]3([C@@H](CCC3)C(C2)(C(=O)OC)C(=O)OC)O1.C1(=O)[C@H]2[C@]3([C@H](CCC3)C(C2)(C(=O)OC)C(=O)OC)O1
• Title of publication: Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates
• Authors of publication: Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 1049 - 1057
• a: 7.7457 ± 0.0016 Å
• b: 12.057 ± 0.003 Å
• c: 14.063 ± 0.003 Å
• α: 90°
• β: 98.045 ± 0.002°
• γ: 90°
• Cell volume: 1300.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No