Information card for entry 1552063

Structure parameters

• Formula: C39 H42 Br N O10
• Calculated formula: C39 H42 Br N O10
• SMILES: O[C@@]12[C@@](CC([C@@H]([C@H]1C(=O)NCc1ccc(Br)cc1)C(=O)OCC)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)(CCC2)C(=O)OCC
• 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: 8.0123 ± 0.0004 Å
• b: 9.5367 ± 0.0005 Å
• c: 12.5723 ± 0.0007 Å
• α: 76.698 ± 0.004°
• β: 83.324 ± 0.004°
• γ: 77.616 ± 0.004°
• Cell volume: 910.87 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No