Information card for entry 2215511

Structure parameters

• Chemical name: 2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• Formula: C14 H21 N O4
• Calculated formula: C14 H21 N O4
• SMILES: C(=O)(c1c(c([nH]c1C)C(=O)OC(C)(C)C)C)OCC
• Title of publication: 2-<i>tert</i>-Butyl 4-ethyl 3,5-dimethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Authors of publication: Kang, Si-Shun; Wang, Hai-Ying; Li, Hai-Lin; Zeng, Hai-Su; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4186 - o4186
• a: 18.57 ± 0.004 Å
• b: 7.142 ± 0.0014 Å
• c: 12.431 ± 0.003 Å
• α: 90°
• β: 116.46 ± 0.03°
• γ: 90°
• Cell volume: 1476 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes