Information card for entry 1508690

Structure parameters

• Formula: C17 H21 Cl N2 O4
• Calculated formula: C17 H21 Cl N2 O4
• SMILES: Clc1ccccc1[C@@H]1N(C(=CC[C@H]1N(=O)=O)C)C(=O)OC(C)(C)C
• Title of publication: One-pot catalytic enantioselective synthesis of tetrahydropyridines via a nitro-Mannich/hydroamination cascade.
• Authors of publication: Barber, David M.; Sanganee, Hitesh J.; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5290 - 5293
• a: 14.9959 ± 0.0002 Å
• b: 7.1013 ± 0.0001 Å
• c: 18.0983 ± 0.0004 Å
• α: 90°
• β: 113.682 ± 0.0007°
• γ: 90°
• Cell volume: 1765 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No