Information card for entry 2235657

Structure parameters

• Chemical name: Di-<i>tert</i>-butyl 3,5-dimethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Formula: C16 H25 N O4
• Calculated formula: C16 H25 N O4
• SMILES: c1(c(c(c(C)[nH]1)C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C
• Title of publication: Di-<i>tert</i>-butyl 3,5-dimethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Authors of publication: Zhang, Zhao-Po; Wu, Wei-Na
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2133
• a: 5.8976 ± 0.001 Å
• b: 11.511 ± 0.002 Å
• c: 13.46 ± 0.002 Å
• α: 103.956 ± 0.004°
• β: 90.078 ± 0.003°
• γ: 104.804 ± 0.003°
• Cell volume: 855.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes