Information card for entry 4029609

Structure parameters

• Chemical name: (R)-tert-butyl 2-((R)-5-acetyl-5,6-dihydrophenanthridin-6-yl)- 5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate compound with deuterated chloroform (1:1)
• Formula: C25 H24 Cl3 D N2 O4
• Calculated formula: C25 H24 Cl3 D N2 O4
• SMILES: O=C1N([C@H](C=C1)[C@@H]1N(c2ccccc2c2ccccc12)C(=O)C)C(=O)OC(C)(C)C.C([2H])(Cl)(Cl)Cl.O=C1N([C@@H](C=C1)[C@H]1N(c2ccccc2c2ccccc12)C(=O)C)C(=O)OC(C)(C)C.C([2H])(Cl)(Cl)Cl
• 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: 32.2117 ± 0.0018 Å
• b: 9.1944 ± 0.0004 Å
• c: 23.1388 ± 0.0016 Å
• α: 90°
• β: 132.2 ± 0.009°
• γ: 90°
• Cell volume: 5076.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No