Information card for entry 4131621

Structure parameters

• Formula: C20 H20 N2 O4
• Calculated formula: C20 H20 N2 O4
• SMILES: O([C@@]12C[C@@H]3[C@@H](O)c4ccccc4N4[C@]3(N([C@H]1C1CC1)C(=O)C4=O)C=C2)C.O([C@]12C[C@H]3[C@H](O)c4ccccc4N4[C@@]3(N([C@@H]1C1CC1)C(=O)C4=O)C=C2)C
• Title of publication: Step-Economical Photoassisted Diversity-Oriented Synthesis: Sustaining Cascade Photoreactions in Oxalyl Anilides to Access Complex Polyheterocyclic Molecular Architectures.
• Authors of publication: Kuznetsov, Dmitry M.; Kutateladze, Andrei G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 46
• Pages of publication: 16584 - 16590
• a: 12.0069 ± 0.0002 Å
• b: 13.087 ± 0.0002 Å
• c: 21.3835 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3360.08 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No