Information card for entry 4023199

Structure parameters

• Formula: C18 H16 Br N O2
• Calculated formula: C18 H16 Br N O2
• SMILES: Brc1ccc(cc1)[C@H]1N(C=C(C(=O)C1)C)c1c(O)cccc1
• Title of publication: Enantioselective Aza-Diels-Alder Reaction of Aldimines with "Danishefsky-Type Diene" Catalyzed by Chiral Scandium(III)-N,N'-Dioxide Complexes
• Authors of publication: Deju Shang; Junguo Xin; Yanling Liu; Xin Zhou; Xiaohua Liu; Xiaoming Feng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 630 - 637
• a: 10.555 ± 0.004 Å
• b: 10.555 Å
• c: 14.647 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.8 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No