Information card for entry 4131198

Structure parameters

• Formula: C22 H30 Br N O5
• Calculated formula: C22 H30 Br N O5
• SMILES: Brc1ccc(C(=O)C[C@H]2ON([C@H](OC2)C2CCCCC2)C(=O)OC(C)(C)C)cc1
• Title of publication: Organocatalytic Asymmetric Synthesis of Chiral Dioxazinanes and Dioxazepanes with in Situ Generated Nitrones via a Tandem Reaction Pathway Using a Cooperative Cation Binding Catalyst.
• Authors of publication: Liu, Yidong; Ao, Jun; Paladhi, Sushovan; Song, Choong Eui; Yan, Hailong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16486 - 16492
• a: 6.069 ± 0.0003 Å
• b: 16.0832 ± 0.0008 Å
• c: 23.2308 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2267.5 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No