Information card for entry 4029051

Structure parameters

• Chemical name: 8-Hydroxy-6-(pyridin-3-yl)-12-oxa-1-azatetracyclo [11.3.0.0^2,7^.0^9,13^] hexadeca-2,4,6,10-tetraen-16-one
• Formula: C19 H17 N2 O3
• Calculated formula: C19 H16 N2 O3
• SMILES: O1C=C[C@H]2[C@H](O)c3c(N4[C@@]12CCC4=O)cc(c1cnccc1)cc3.O1C=C[C@@H]2[C@@H](O)c3c(N4[C@]12CCC4=O)cc(c1cnccc1)cc3
• 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: 14.5159 ± 0.0003 Å
• b: 7.8114 ± 0.0002 Å
• c: 14.8797 ± 0.0003 Å
• α: 90°
• β: 112.35 ± 0.001°
• γ: 90°
• Cell volume: 1560.46 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No