Information card for entry 4029046

Structure parameters

• Chemical name: 8-Hydroxy-5-phenyl-12-oxa-1-azatetracyclo [11.3.0.0^2,7^.0^9,13^]hexadeca-2,4,6,10-tetraen-16-one
• Formula: C20 H17 N O3
• Calculated formula: C20 H17 N O3
• SMILES: O=C1N2[C@]3(OC=C[C@H]3[C@H](O)c3cc(c4ccccc4)ccc23)CC1.O=C1N2[C@@]3(OC=C[C@@H]3[C@@H](O)c3cc(c4ccccc4)ccc23)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: 14.655 ± 0.0003 Å
• b: 13.5527 ± 0.0003 Å
• c: 7.9644 ± 0.0002 Å
• α: 90°
• β: 100.376 ± 0.001°
• γ: 90°
• Cell volume: 1555.98 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No