Information card for entry 7155054

Structure parameters

• Formula: C20 H20 Br Cl N2 O
• Calculated formula: C20 H20 Br Cl N2 O
• 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: 10.596 ± 0.0008 Å
• b: 13.0323 ± 0.001 Å
• c: 15.0398 ± 0.0011 Å
• α: 89.548 ± 0.002°
• β: 69.846 ± 0.002°
• γ: 82.38 ± 0.002°
• Cell volume: 1930.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No