Information card for entry 4026827

Structure parameters

• Common name: Compound 53, tetracycle
• Formula: C22 H19 N O4
• Calculated formula: C22 H19 N O4
• SMILES: N1([C@@H]2[C@@]3([C@H](C1=O)C(=O)C[C@@H]3c1c2cccc1)C(=O)OC)Cc1ccccc1.N1([C@H]2[C@]3([C@@H](C1=O)C(=O)C[C@H]3c1c2cccc1)C(=O)OC)Cc1ccccc1
• Title of publication: Carbon-Carbon Bond-Forming Reactions of α-Thioaryl Carbonyl Compounds for the Synthesis of Complex Heterocyclic Molecules
• Authors of publication: James E. Biggs-Houck; Rebecca L. Davis; Jingqiang Wei; Brandon Q. Mercado; Marilyn M. Olmstead; Dean J. Tantillo; Jared T. Shaw
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 160 - 172
• a: 16.7047 ± 0.001 Å
• b: 10.6314 ± 0.0007 Å
• c: 10.7298 ± 0.0007 Å
• α: 90°
• β: 112.237 ± 0.002°
• γ: 90°
• Cell volume: 1763.8 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No