Information card for entry 2205341

Structure parameters

• Chemical name: tert-Butyl 4-[2-(methoxycarbonyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Formula: C15 H23 N O4
• Calculated formula: C15 H23 N O4
• SMILES: [nH]1c(c(c(c1C)CCC(=O)OC)C)C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 4-[2-(methoxycarbonyl)ethyl]-3,5-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Ramos Silva, Manuela; Matos Beja, Ana; Paixao, Jose Antonio; Lopes, Susana H.; Cabral, Ana M. T. D. P. V.; Rocha Gonsalves, A. M. d'A.; Sobral, Abilio J. F. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o575 - o577
• a: 6.1468 ± 0.0013 Å
• b: 11.261 ± 0.002 Å
• c: 12.9983 ± 0.0007 Å
• α: 114.775 ± 0.01°
• β: 92.134 ± 0.011°
• γ: 100.408 ± 0.01°
• Cell volume: 797 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes