Information card for entry 1552064

Structure parameters

• Formula: C18 H22 Br N O6
• Calculated formula: C18 H22 Br N O6
• SMILES: Brc1ccc(cc1)CNC(=O)[C@@H]1[C@](O)(CC(C1)(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: 25.835 ± 0.005 Å
• b: 10.3517 ± 0.0019 Å
• c: 7.2252 ± 0.0013 Å
• α: 90°
• β: 102.657 ± 0.002°
• γ: 90°
• Cell volume: 1885.3 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No