Information card for entry 7153187

Structure parameters

• Formula: C39 H35 Br2 N3 O4
• Calculated formula: C35 H23 Br2 N3 O2
• SMILES: Brc1ccc([C@H]2[C@]3(C(=O)N(c4c3cccc4)C(=O)c3ccccc3)N(c3ccc(Br)cc3)N=C2c2ccccc2)cc1.Brc1ccc([C@@H]2[C@@]3(C(=O)N(c4c3cccc4)C(=O)c3ccccc3)N(c3ccc(Br)cc3)N=C2c2ccccc2)cc1
• Title of publication: Catalytic, enantioselective 1,3-dipolar cycloadditions of nitrile imines with methyleneindolinones.
• Authors of publication: Gerten, Anthony L.; Slade, Michael C.; Pugh, Kelsie M.; Stanley, Levi M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 45
• Pages of publication: 7834 - 7837
• a: 13.458 ± 0.003 Å
• b: 15.458 ± 0.003 Å
• c: 18.938 ± 0.004 Å
• α: 90°
• β: 110.181 ± 0.003°
• γ: 90°
• Cell volume: 3697.9 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No