Information card for entry 4029050

Structure parameters

• Chemical name: 5-(furan-2-yl)-2-hydroxy-16-oxa-9-azatetracyclo [11.2.1.0^3,8^.0^5,9^]hexadeca-3,5,7,14-tetraen-10-one
• Formula: C18 H15 N O4
• Calculated formula: C18 H15 N O4
• SMILES: O=C1N2c3c(cc(c4occc4)cc3)[C@@H](O)[C@H]3O[C@@]2(C=C3)CC1.O=C1N2c3c(cc(c4occc4)cc3)[C@H](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: 7.6925 ± 0.0009 Å
• b: 13.0724 ± 0.0016 Å
• c: 14.116 ± 0.0017 Å
• α: 90.117 ± 0.005°
• β: 90.02 ± 0.005°
• γ: 92.618 ± 0.005°
• Cell volume: 1418 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No