Information card for entry 4036278

Structure parameters

• Formula: C20 H21 Br N2 O2
• Calculated formula: C20 H21 Br N2 O2
• SMILES: Brc1ccc([C@H]2[C@H](N(=O)=O)[C@@H]3N(C[C@@H]2C)Cc2ccccc2C3)cc1
• 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: 6.7867 ± 0.0004 Å
• b: 7.9287 ± 0.0005 Å
• c: 33.718 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1814.36 ± 0.19 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: 0.0446
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No