Information card for entry 2213437

Structure parameters

• Chemical name: Diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate
• Formula: C21 H25 N O4
• Calculated formula: C21 H25 N O4
• SMILES: n1c(cc(cc1C(=O)OCC)c1ccc(cc1)C(C)(C)C)C(=O)OCC
• Title of publication: Diethyl 4-(4-<i>tert</i>-butylphenyl)pyridine-2,6-dicarboxylate
• Authors of publication: Santoni, Marie-Pierre C.; Fang, Yuan-Qing; Hanan, Garry S.; Proust, Anna; Hasenknopf, Bernold
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2560 - o2562
• a: 13.857 ± 0.002 Å
• b: 12.0094 ± 0.0017 Å
• c: 12.0553 ± 0.0017 Å
• α: 90°
• β: 107.368 ± 0.007°
• γ: 90°
• Cell volume: 1914.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes