Information card for entry 4029047

Structure parameters

• Chemical name: 11-Hydroxy-16-(pyridine-3-yl)-7-oxa-2-azapentacyclo [9.7.1.0^2,6^.0^6,10^.0^15,19^] nonadeca-1(19),8,15(16),17-tetraen-3-one
• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: O=C1N2c3ccc(c4cnccc4)c4CCC[C@@](O)(c34)[C@@H]3C=CO[C@]23CC1.O=C1N2c3ccc(c4cnccc4)c4CCC[C@](O)(c34)[C@H]3C=CO[C@@]23CC1
• Title of publication: Intramolecular Photoassisted Cycloadditions of Azaxylylenes and Postphotochemical Capstone Modifications via Suzuki Coupling Provide Access to Complex Polyheterocyclic Biaryls.
• Authors of publication: Cronk, W. Cole; Mukhina, Olga A.; Kutateladze, Andrei G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1235
• a: 8.4988 ± 0.0006 Å
• b: 9.4755 ± 0.0007 Å
• c: 21.698 ± 0.0015 Å
• α: 90°
• β: 92.317 ± 0.004°
• γ: 90°
• Cell volume: 1745.9 ± 0.2 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: 0.076
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No