Information card for entry 4029048

Structure parameters

• Chemical name: 10-Hydroxy-15-(pyridine-3-yl)-9-oxa-2-azapentacyclo [8.7.1.1^6,9^.0^2,6^.0^14,18^]nonadeca- 1(18),7,14(15),16(17)tetraen-3-one
• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: O=C1N2c3c4c(c(c5cccnc5)cc3)CCC[C@@]4(O)[C@@H]3O[C@]2(C=C3)CC1.O=C1N2c3c4c(c(c5cccnc5)cc3)CCC[C@]4(O)[C@H]3O[C@@]2(C=C3)CC1
• 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: 12.7615 ± 0.0005 Å
• b: 11.2442 ± 0.0005 Å
• c: 13.0344 ± 0.0005 Å
• α: 90°
• β: 102.229 ± 0.002°
• γ: 90°
• Cell volume: 1827.9 ± 0.13 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: 0.0465
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.747
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No