Information card for entry 1515618

Structure parameters

• Formula: C19 H16 I N O3
• Calculated formula: C19 H16 I N O3
• SMILES: IC1=C([C@]23N(C1=O)CC[C@@H]([C@H]2CC(=O)C=C3)C=O)c1ccccc1
• Title of publication: Catalytic enantioselective assembly of complex molecules containing embedded quaternary stereogenic centres from simple anisidine derivatives
• Authors of publication: Leon, Rafael; Jawalekar, Anup; Redert, Thomas; Gaunt, Matthew J.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1487
• a: 7.0652 ± 0.0001 Å
• b: 11.0639 ± 0.0002 Å
• c: 22.775 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1780.29 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0225
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No