Information card for entry 1514210

Structure parameters

• Formula: C24 H31 Br N2 O2
• Calculated formula: C24 H31 Br N2 O2
• SMILES: Br[C@H]1CC[C@@H](NCc2ccccc2)CN(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1
• Title of publication: N-Bromosuccinimide-Induced Aminocyclization-Aziridine Ring-Expansion Cascade: An Asymmetric and Highly Stereoselective Approach toward the Synthesis of Azepane.
• Authors of publication: Zhou, Jing; Yeung, Ying-Yeung
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2134 - 2137
• a: 11.0231 ± 0.0016 Å
• b: 6.0412 ± 0.0008 Å
• c: 17.742 ± 0.003 Å
• α: 90°
• β: 106.574 ± 0.005°
• γ: 90°
• Cell volume: 1132.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No