Information card for entry 2237930
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 Å3 |
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 |
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https://www.crystallography.net/2237930.html