Information card for entry 1552065

Structure parameters

• Formula: C12 H16 O6
• Calculated formula: C12 H16 O6
• SMILES: [C@@H]1(C(C[C@]2([C@@H]1C(=O)O2)C)(C(=O)OC)C(=O)OC)C.[C@H]1(C(C[C@@]2([C@H]1C(=O)O2)C)(C(=O)OC)C(=O)OC)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: 6.891 ± 0.004 Å
• b: 9.592 ± 0.006 Å
• c: 10.273 ± 0.007 Å
• α: 102.611 ± 0.007°
• β: 90.215 ± 0.007°
• γ: 106.979 ± 0.007°
• Cell volume: 632.1 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No