Information card for entry 4131620

Structure parameters

• Common name: Postphoto_azaindoline
• Formula: C22 H16 N4 O2
• Calculated formula: C22 H16 N4 O2
• SMILES: O=C1N2[C@]34N(c5ccccc5C(=C3C[C@@]3(Nc5ncccc5[C@H]23)C=C4)C)C1=O
• 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: 13.738 ± 0.003 Å
• b: 7.521 ± 0.002 Å
• c: 8.434 ± 0.002 Å
• α: 90 ± 0.03°
• β: 102.4 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 851.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2629
• Weighted residual factors for all reflections included in the refinement: 0.2635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.399
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No