Information card for entry 1552071

Structure parameters

• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: O1[C@]2(C[C@H](C[C@H]2C1=O)C#N)C.O1[C@@]2(C[C@@H](C[C@@H]2C1=O)C#N)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: 5.6893 ± 0.0005 Å
• b: 10.7024 ± 0.0011 Å
• c: 12.4002 ± 0.0012 Å
• α: 90°
• β: 95.454 ± 0.006°
• γ: 90°
• Cell volume: 751.62 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.06
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No