Information card for entry 2235273

Structure parameters

• Chemical name: 2-<i>tert</i>-Butyl 4-methyl 3,5-dimethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Formula: C13 H19 N O4
• Calculated formula: C13 H19 N O4
• SMILES: COC(=O)c1c(c(C(=O)OC(C)(C)C)[nH]c1C)C
• Title of publication: 2-<i>tert</i>-Butyl 4-methyl 3,5-dimethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Authors of publication: Cai, Hong-Xin; Zhang, Zhao-Po
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1697
• a: 11.788 ± 0.004 Å
• b: 17.045 ± 0.006 Å
• c: 7.229 ± 0.002 Å
• α: 90°
• β: 106.42 ± 0.007°
• γ: 90°
• Cell volume: 1393.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.122
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2057
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes