Information card for entry 4111302

Structure parameters

• Formula: C18 H20 Br N3 O2
• Calculated formula: C18 H20 Br N3 O2
• SMILES: Brc1ccc(cc1)C(=O)O[C@H]1C[C@@H](C)NN([C@H]1C)c1ccccn1
• Title of publication: Catalytic Enantioselective Hetero-Diels-Alder Reactions of an Azo Compound
• Authors of publication: Masanori Kawasaki; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16482 - 16483
• a: 5.5911 ± 0.0011 Å
• b: 7.3687 ± 0.0015 Å
• c: 41.52 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1710.6 ± 0.6 ų
• Cell temperature: 293 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No