Information card for entry 4029611

Structure parameters

• Chemical name: (R)-methyl 6-((R)-5-oxo-2,5-dihydrofuran-2-yl)phenanthridine-5(6H)-carboxylate
• Formula: C19 H15 N O4
• Calculated formula: C19 H15 N O4
• SMILES: O=C(OC)N1[C@@H]([C@@H]2OC(=O)C=C2)c2c(c3c1cccc3)cccc2.O=C(OC)N1[C@H]([C@H]2OC(=O)C=C2)c2c(c3c1cccc3)cccc2
• 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: 9.6682 ± 0.0003 Å
• b: 7.7791 ± 0.0003 Å
• c: 21.5345 ± 0.0015 Å
• α: 90°
• β: 98.014 ± 0.007°
• γ: 90°
• Cell volume: 1603.79 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No