Information card for entry 4131614

Structure parameters

• Formula: C23 H20 N2 O4
• Calculated formula: C23 H20 N2 O4
• SMILES: O[C@@H]1[C@@H]2[C@]34N([C@@H](c5ccccc5)[C@@](OC)(C2)C=C4)C(=O)C(=O)N3c2ccccc12.O[C@H]1[C@H]2[C@@]34N([C@H](c5ccccc5)[C@](OC)(C2)C=C4)C(=O)C(=O)N3c2ccccc12
• 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: 10.165 ± 0.0001 Å
• b: 15.7014 ± 0.0002 Å
• c: 11.7761 ± 0.0002 Å
• α: 90°
• β: 95.618 ± 0.001°
• γ: 90°
• Cell volume: 1870.49 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No