Information card for entry 1517194

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: c1([C@@]2(C)O[C@@H](c3ccccc3N2)C=C)ccccc1
• Title of publication: Asymmetric synthesis of N,O-heterocycles via enantioselective iridium-catalysed intramolecular allylic amidation
• Authors of publication: Zhao, Depeng; Fañanás-Mastral, Martín; Chang, Mu-Chieh; Otten, Edwin; Feringa, Ben L.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4216
• a: 8.2349 ± 0.0003 Å
• b: 12.5658 ± 0.0004 Å
• c: 12.99 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1344.18 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No