Information card for entry 2230584

Structure parameters

• Chemical name: Ethyl 1-[2-(1<i>H</i>-benzotriazol-1-yl)acetyl]-4-hydroxy-2,6-diphenyl- 1,2,5,6-tetrahydropyridine-3-carboxylate
• Formula: C28 H26 N4 O4
• Calculated formula: C28 H26 N4 O4
• SMILES: c1cc([C@H]2CC(=C([C@@H](c3ccccc3)N2C(=O)Cn2c3c(cccc3)nn2)C(=O)OCC)O)ccc1.c1cc([C@@H]2CC(=C([C@H](c3ccccc3)N2C(=O)Cn2c3c(cccc3)nn2)C(=O)OCC)O)ccc1
• Title of publication: Ethyl 1-[2-(1<i>H</i>-benzotriazol-1-yl)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: o1574
• a: 7.9214 ± 0.0002 Å
• b: 21.9667 ± 0.0006 Å
• c: 14.5621 ± 0.0004 Å
• α: 90°
• β: 95.722 ± 0.002°
• γ: 90°
• Cell volume: 2521.28 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes