Information card for entry 4131616

Structure parameters

• Formula: C25 H22 N2 O6
• Calculated formula: C25 H22 N2 O6
• SMILES: O[C@H]1c2c(N3[C@@]45N([C@@H](c6ccccc6)[C@@](OC)(C[C@H]14)C=C5C(=O)OC)C(=O)C3=O)cccc2
• 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: 7.8713 ± 0.0001 Å
• b: 12.6867 ± 0.0002 Å
• c: 21.0416 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2101.23 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No