Information card for entry 1542672

Structure parameters

• Formula: C17 H14 N2 O4
• Calculated formula: C17 H14 N2 O4
• SMILES: o1cccc1[C@@]12O[C@@]3(N(C(=O)CC3)c3ccccc3[C@@H]1O)C=N2.o1cccc1[C@]12O[C@]3(N(C(=O)CC3)c3ccccc3[C@H]1O)C=N2
• 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: 9.1645 ± 0.0001 Å
• b: 8.7385 ± 0.0001 Å
• c: 18.3694 ± 0.0003 Å
• α: 90°
• β: 104.426 ± 0.001°
• γ: 90°
• Cell volume: 1424.71 ± 0.03 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: 0.039
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.602
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No