Information card for entry 1542671

Structure parameters

• Formula: C28 H20 N2 O6 S
• Calculated formula: C28 H20 N2 O6 S
• SMILES: S1c2ccccc2C(=O)O[C@H]2N(C(=O)C1)[C@@]13O[C@]2(c2ccccc2)C(=O)c2ccccc2N1C(=O)CC3.S1c2ccccc2C(=O)O[C@@H]2N(C(=O)C1)[C@]13O[C@@]2(c2ccccc2)C(=O)c2ccccc2N1C(=O)CC3
• Title of publication: Photoassisted Diversity-Oriented Synthesis: Intramolecular Cycloadditions of Photogenerated Azaxylylenes with Oxazole Pendants, and Subsequent Postphotochemical Multicomponent Modifications.
• Authors of publication: Kumar, N. N. Bhuvan; Kutateladze, Andrei G.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 460 - 463
• a: 13.7519 ± 0.0002 Å
• b: 14.9993 ± 0.0002 Å
• c: 22.6562 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4673.27 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No