Information card for entry 2240561

Structure parameters

• Chemical name: 11-(2,3-Dimethoxyphenyl)-14-methyl-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione
• Formula: C22 H22 N2 O5
• Calculated formula: C22 H22 N2 O5
• SMILES: COc1c(OC)c([C@@H]2OC(=O)[C@@]34[C@]2(C(=O)Nc2c4cccc2)CCN3C)ccc1.N1c2c([C@@]34[C@@]([C@H](OC4=O)c4c(OC)c(OC)ccc4)(C1=O)CCN3C)cccc2
• Title of publication: Crystal structure of 11-(2,3-dimethoxyphenyl)-14-methyl-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione
• Authors of publication: Savithri, M. P.; Suresh, M.; Raghunathan, R.; Raja, R.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o293 - o294
• a: 10.136 ± 0.0004 Å
• b: 10.3198 ± 0.0004 Å
• c: 18.8973 ± 0.0007 Å
• α: 89.079 ± 0.002°
• β: 74.955 ± 0.002°
• γ: 89.406 ± 0.002°
• Cell volume: 1908.64 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes