Information card for entry 2237930

Structure parameters

• Chemical name: Ethyl 2,5-di-<i>tert</i>-butyl-5-ethoxy-4-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carboxylate
• Formula: C17 H29 N O4
• Calculated formula: C17 H29 N O4
• SMILES: CCOC(=O)C1=C(NC(C1=O)(OCC)C(C)(C)C)C(C)(C)C
• Title of publication: Ethyl 2,5-di-<i>tert</i>-butyl-5-ethoxy-4-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carboxylate
• Authors of publication: Rosen, Gerald M.; Muralidharan, Sukumaran; Zavalij, Peter Y.; Fletcher, Steven; Kao, Joseph P. Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o878
• a: 9.9187 ± 0.0007 Å
• b: 16.3916 ± 0.0011 Å
• c: 22.2115 ± 0.0015 Å
• α: 90°
• β: 92.5822 ± 0.0011°
• γ: 90°
• Cell volume: 3607.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes