Information card for entry 7155055

Structure parameters

• Formula: C20 H19 Cl N2 O
• Calculated formula: C20 H19 Cl N2 O
• SMILES: Clc1c(NC2=CC(=O)C[C@@](N2)(c2ccccc2)CC=C)cccc1
• Title of publication: New enolate-carbodiimide rearrangement in the concise synthesis of 6-amino-2,3-dihydro-4-pyridinones from homoallylamines.
• Authors of publication: Kuznetsov, N. Yu; Tikhov, R. M.; Godovikov, I. A.; Khrustalev, V. N.; Bubnov, Yu N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4283 - 4298
• a: 6.684 ± 0.002 Å
• b: 11.847 ± 0.004 Å
• c: 22.594 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1789.1 ± 1 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: 0.1784
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No