Information card for entry 4036277

Structure parameters

• Formula: C21 H25 Br N2 O3
• Calculated formula: C21 H25 Br N2 O3
• SMILES: Brc1ccc([C@H]2[C@H](N(=O)=O)[C@@H]3N(C[C@@H]2C)CCc2ccccc32)cc1.CO
• Title of publication: Asymmetric Redox-Annulation of Cyclic Amines.
• Authors of publication: Kang, YoungKu; Chen, Weijie; Breugst, Martin; Seidel, Daniel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9628 - 9640
• a: 7.9265 ± 0.0014 Å
• b: 10.5847 ± 0.0019 Å
• c: 23.895 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2004.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No