Information card for entry 4025764

Structure parameters

• Formula: C22 H24 Br N2 O2
• Calculated formula: C22 H24 Br N2 O2
• SMILES: Brc1ccc(cc1)N([C@@H]1[C@H](c2ccccc2C=C1)NC(=O)OC(C)(C)C)C.Brc1ccc(cc1)N([C@H]1[C@@H](c2ccccc2C=C1)NC(=O)OC(C)(C)C)C
• Title of publication: Iridium-Catalyzed Asymmetric Ring Opening of Azabicyclic Alkenes by Amines
• Authors of publication: Yuhua Long; Dingqiao Yang; Zhenming Zhang; Yujuan Wu; Heping Zeng; Yu Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7291 - 7299
• a: 11.3635 ± 0.0007 Å
• b: 18.3224 ± 0.0011 Å
• c: 10.5427 ± 0.0006 Å
• α: 90°
• β: 106.89 ± 0.004°
• γ: 90°
• Cell volume: 2100.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1599
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No