Information card for entry 1542673

Structure parameters

• Formula: C19 H13 Cl N2 O3
• Calculated formula: C19 H13 Cl N2 O3
• SMILES: Clc1ccc([C@@]23O[C@@]4(N(C(=O)CC4)c4c(C2=O)cccc4)N=C3)cc1.Clc1ccc([C@]23O[C@]4(N(C(=O)CC4)c4c(C2=O)cccc4)N=C3)cc1
• 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: 17.6228 ± 0.0003 Å
• b: 12.8352 ± 0.0003 Å
• c: 14.1014 ± 0.0002 Å
• α: 90°
• β: 91.786 ± 0.001°
• γ: 90°
• Cell volume: 3188.08 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No