Information card for entry 4101378

Structure parameters

• Formula: C17 H18 Br N O2
• Calculated formula: C17 H18 Br N O2
• SMILES: Brc1ccc([C@@H]2Nc3c([C@H](OCC)C2)cccc3O)cc1
• Title of publication: Chiral Brønsted acid-catalyzed inverse electron-demand aza Diels-Alder reaction.
• Authors of publication: Akiyama, Takahiko; Morita, Hisashi; Fuchibe, Kohei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 40
• Pages of publication: 13070 - 13071
• a: 8.268 ± 0.0005 Å
• b: 9.505 ± 0.0003 Å
• c: 20.171 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1585.19 ± 0.13 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.047
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No