Information card for entry 2224326

Structure parameters

• Chemical name: Ethyl 4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinopropanoyl)- 1,2,5,6-tetrahydropyridine-3-carboxylate
• Formula: C27 H32 N2 O4 S
• Calculated formula: C27 H32 N2 O4 S
• SMILES: [C@H]1(CC(=C([C@H](c2ccccc2)N1C(=O)[C@H](C)N1CCSCC1)C(=O)OCC)O)c1ccccc1.[C@@H]1(CC(=C([C@@H](c2ccccc2)N1C(=O)[C@@H](C)N1CCSCC1)C(=O)OCC)O)c1ccccc1
• Title of publication: Ethyl 4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinopropanoyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
• Authors of publication: Aridoss, G.; Gayathri, D.; Park, Keun Soo; Kim, Jong Tae; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3180 - o3181
• a: 9.904 ± 0.003 Å
• b: 11.4 ± 0.004 Å
• c: 12.103 ± 0.004 Å
• α: 93.908 ± 0.018°
• β: 104.941 ± 0.015°
• γ: 106.819 ± 0.016°
• Cell volume: 1248.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes