Information card for entry 4102930

Structure parameters

• Formula: C15 H18 Br N O3
• Calculated formula: C15 H18 Br N O3
• SMILES: BrC[C@H]1CCC[C@H](C1)C(=O)Nc1ccc2OCOc2c1
• Title of publication: Highly Enantioselective Hydrogenative Desymmetrization of Bicyclic Imides Leading to Multiply Functionalized Chiral Cyclic Compounds
• Authors of publication: Masato Ito; Chika Kobayashi; Akio Himizu; Takao Ikariya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11414 - 11415
• a: 5.057 ± 0.004 Å
• b: 6.437 ± 0.006 Å
• c: 43.83 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1427 ± 2 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No