Information card for entry 2230795

Structure parameters

• Chemical name: Ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-hydroxy-2,6-diphenyl- 1,2,5,6-tetrahydropyridine-3-carboxylate
• Formula: C29 H26 N2 O5 S
• Calculated formula: C29 H26 N2 O5 S
• SMILES: CCOC(=O)C1=C(O)C[C@H](N([C@H]1c1ccccc1)C(=O)CSc1nc2c(o1)cccc2)c1ccccc1.CCOC(=O)C1=C(O)C[C@@H](N([C@@H]1c1ccccc1)C(=O)CSc1nc2c(o1)cccc2)c1ccccc1
• Title of publication: Ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-hydroxy-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
• Authors of publication: Aridoss, G.; Sundaramoorthy, S.; Velmurugan, D.; Jeong, Y. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1731
• a: 12.463 ± 0.0002 Å
• b: 24.3243 ± 0.0005 Å
• c: 9.235 ± 0.0002 Å
• α: 90°
• β: 109.608 ± 0.001°
• γ: 90°
• Cell volume: 2637.28 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes