Information card for entry 2238600

Structure parameters

• Common name: Methyl 9-hydroxy-15-methyl-2-oxo-11-(pyren-1-yl)-10-oxa-15-azatetracyclo[7.6.0.0^1,12^.0^3,8^]pentadeca-3(8),4,6-triene-12-carboxylate
• Formula: C32 H25 N O5
• Calculated formula: C32 H25 N O5
• SMILES: O1[C@@H](c2c3c4c5c(ccc4cc2)cccc5cc3)[C@]2(CCN([C@@]32C(=O)c2c([C@]13O)cccc2)C)C(=O)OC.O1[C@H](c2c3c4c5c(ccc4cc2)cccc5cc3)[C@@]2(CCN([C@]32C(=O)c2c([C@@]13O)cccc2)C)C(=O)OC
• Title of publication: Methyl 9-hydroxy-15-methyl-2-oxo-11-(pyren-1-yl)-10-oxa-15-azatetracyclo[7.6.0.0^1,12^.0^3,8^]pentadeca-3(8),4,6-triene-12-carboxylate
• Authors of publication: Sharmila, P.; Jagadeesan, G.; Raju, Rajesh; Raghavachary, Raghunathan; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1569
• a: 31.6964 ± 0.0006 Å
• b: 11.0325 ± 0.0002 Å
• c: 14.1965 ± 0.0003 Å
• α: 90°
• β: 96.503 ± 0.001°
• γ: 90°
• Cell volume: 4932.44 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No