Information card for entry 1552068

Structure parameters

• Formula: C13 H18 O6
• Calculated formula: C13 H18 O6
• SMILES: [C@]12([C@]([C@H](C(C1)(C(=O)OC)C(=O)OC)C)(C)C(=O)O2)C.[C@@]12([C@@]([C@@H](C(C1)(C(=O)OC)C(=O)OC)C)(C)C(=O)O2)C
• 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: 6.8942 ± 0.0016 Å
• b: 8.0356 ± 0.0018 Å
• c: 23.889 ± 0.005 Å
• α: 90°
• β: 90.741 ± 0.011°
• γ: 90°
• Cell volume: 1323.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0901
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No