Information card for entry 1552066

Structure parameters

• Formula: C17 H18 O6
• Calculated formula: C17 H18 O6
• SMILES: C1(C[C@@]2([C@H]([C@@H]1c1ccccc1)C(=O)O2)C)(C(=O)OC)C(=O)OC.C1(C[C@]2([C@@H]([C@H]1c1ccccc1)C(=O)O2)C)(C(=O)OC)C(=O)OC
• 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: 9.695 ± 0.002 Å
• b: 13.257 ± 0.003 Å
• c: 12.556 ± 0.003 Å
• α: 90°
• β: 106.298 ± 0.003°
• γ: 90°
• Cell volume: 1548.9 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No