Information card for entry 4131622

Structure parameters

• Formula: C23 H18 N2 O4
• Calculated formula: C23 H18 N2 O4
• SMILES: O=C1N2c3ccccc3[C@@H]3O[C@]43C[C@@]3(OC)C=C[C@@]24N(C1=O)[C@H]3c1ccccc1.O=C1N2c3ccccc3[C@H]3O[C@@]43C[C@]3(OC)C=C[C@]24N(C1=O)[C@@H]3c1ccccc1
• 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: 10.2794 ± 0.001 Å
• b: 15.4093 ± 0.0015 Å
• c: 11.6753 ± 0.0011 Å
• α: 90°
• β: 96.905 ± 0.001°
• γ: 90°
• Cell volume: 1835.9 ± 0.3 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: 0.0629
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No