Information card for entry 2237376

Structure parameters

• Chemical name: 14-Ethoxy-4,6,9-trimethyl-8,12-dioxa-4,6- diazatetracyclo[8.8.0.0^2,7^.0^13,18^]octadeca- 2(7),13,15,17-tetraene-3,5,11-trione
• Formula: C19 H20 N2 O6
• Calculated formula: C19 H20 N2 O6
• SMILES: [C@H]12[C@H]([C@@H](OC3=C1C(=O)N(C(=O)N3C)C)C)C(=O)Oc1c2cccc1OCC.[C@@H]12[C@@H]([C@H](OC3=C1C(=O)N(C(=O)N3C)C)C)C(=O)Oc1c2cccc1OCC
• Title of publication: 14-Ethoxy-4,6,9-trimethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,7^.0^13,18^]octadeca-2(7),13,15,17-tetraene-3,5,11-trione
• Authors of publication: Jagadeesan, G.; Kannan, D.; Bakthadoss, M.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o272
• a: 9.3526 ± 0.0003 Å
• b: 17.9559 ± 0.0005 Å
• c: 10.9158 ± 0.0003 Å
• α: 90°
• β: 101.346 ± 0.001°
• γ: 90°
• Cell volume: 1797.31 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes