Information card for entry 7107364

Structure parameters

• Formula: C16 H18 Br N3 O3
• Calculated formula: C16 H18 Br N3 O3
• SMILES: Brc1ccc(cc1)[C@@H]1[C@H]2C(=O)N(C(=O)[C@H]2[C@H](C(=O)N(C)C)N1)C
• Title of publication: Cu-catalyzed asymmetric [3+2] cycloaddition of a-iminoamides with activated olefins
• Authors of publication: Maria Gonzalez Esguevillas; Javier Adrio; Juan C. Carretero
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2149
• a: 6.7021 ± 0.0007 Å
• b: 10.279 ± 0.001 Å
• c: 22.975 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0239
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No