Information card for entry 4029049

Structure parameters

• Chemical name: 5-(Furan-2-yl)-8-hydroxy-12-oxa-1-azatetracyclo [11.3.0.02,7.09,13]hexadeca-2,4,6,10-tetraen-12-one
• Formula: C18 H15 N O4
• Calculated formula: C18 H15 N O4
• SMILES: o1c(c2cc3[C@@H](O)[C@H]4[C@]5(OC=C4)N(C(=O)CC5)c3cc2)ccc1.o1c(c2cc3[C@H](O)[C@@H]4[C@@]5(OC=C4)N(C(=O)CC5)c3cc2)ccc1
• 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: 13.2746 ± 0.0004 Å
• b: 13.6899 ± 0.0004 Å
• c: 7.9482 ± 0.0002 Å
• α: 90°
• β: 95.563 ± 0.001°
• γ: 90°
• Cell volume: 1437.61 ± 0.07 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: 0.0419
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No