Information card for entry 4131617

Structure parameters

• Formula: C24 H20 Br N3 O5
• Calculated formula: C24 H20 Br N3 O5
• SMILES: BrC1=NO[C@@H]2[C@@]3(OC)C[C@H]4[C@H](O)c5c(N6[C@@]4(N(C(=O)C6=O)[C@@H]3c3ccccc3)[C@H]12)cccc5.BrC1=NO[C@H]2[C@]3(OC)C[C@@H]4[C@@H](O)c5c(N6[C@]4(N(C(=O)C6=O)[C@H]3c3ccccc3)[C@@H]12)cccc5
• 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: 22.2584 ± 0.0014 Å
• b: 8.3015 ± 0.0008 Å
• c: 12.3291 ± 0.0008 Å
• α: 90°
• β: 114.434 ± 0.001°
• γ: 90°
• Cell volume: 2074.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No