Information card for entry 2228961

Structure parameters

• Chemical name: Diethyl 1,1-dioxo-3,5-bis(pyridin-2-yl)-1λ^6^,4-thiomorpholine-2,6-dicarboxylate
• Formula: C20 H23 N3 O6 S
• Calculated formula: C20 H23 N3 O6 S
• SMILES: CCOC(=O)[C@H]1[C@H](N[C@H]([C@@H](S1(=O)=O)C(=O)OCC)c1ccccn1)c1ccccn1.CCOC(=O)[C@@H]1[C@@H](N[C@@H]([C@H](S1(=O)=O)C(=O)OCC)c1ccccn1)c1ccccn1
• Title of publication: Diethyl 1,1-dioxo-3,5-bis(pyridin-2-yl)-1λ^6^,4-thiomorpholine-2,6-dicarboxylate
• Authors of publication: Sugumar, P.; Edayadulla, N.; Ramesh, P.; Ramesh, P.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o305
• a: 20.7258 ± 0.0013 Å
• b: 8.3921 ± 0.0005 Å
• c: 24.4923 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4260 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes