Information card for entry 4029608

Structure parameters

• Chemical name: 5-(5-acetyl-5,6-dihydrophenanthridin-6-yl)furan-2(5H)-one
• Formula: C19 H15 N O3
• Calculated formula: C19 H15 N O3
• SMILES: O1[C@@H]([C@@H]2N(C(=O)C)c3c(c4c2cccc4)cccc3)C=CC1=O.O1[C@H]([C@H]2N(C(=O)C)c3c(c4c2cccc4)cccc3)C=CC1=O
• Title of publication: Diastereoselective Three-Component Vinylogous Mannich Reaction of Nitrogen Heterocycles, Acyl/Sulfonyl Chlorides, and Silyloxyfurans/pyrroles.
• Authors of publication: Janody, Simon; Hermange, Philippe; Retailleau, Pascal; Thierry, Josiane; Dodd, Robert H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5673 - 5683
• a: 12.0964 ± 0.0008 Å
• b: 12.2829 ± 0.0004 Å
• c: 10.317 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.89 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No