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Information card for entry 2017045
Preview
Coordinates | 2017045.cif |
---|---|
Structure factors | 2017045.hkl |
Original IUCr paper | HTML |
Chemical name | <i>tert</i>-butyl 2-[1-hydroxy-3-(methoxycarbonyl)propyl]-3-(2-nitrophenyl)-5-oxo-2,5-dihydro- 1<i>H</i>-pyrrole-1-carboxylate |
---|---|
Formula | C20 H24 N2 O8 |
Calculated formula | C20 H24 N2 O8 |
SMILES | O=C1N([C@H](C(=C1)c1ccccc1N(=O)=O)[C@@H](O)CCC(=O)OC)C(=O)OC(C)(C)C.O=C1N([C@@H](C(=C1)c1ccccc1N(=O)=O)[C@H](O)CCC(=O)OC)C(=O)OC(C)(C)C |
Title of publication | 5-Hydroxyalkyl derivatives of <i>tert</i>-butyl 2-oxo-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate: diastereoselectivity of the Mukaiyama crossed-aldol-type reaction |
Authors of publication | Vallat, Olivier; Buciumas, Ana-Maria; Neier, Reinhard; Stoeckli-Evans, Helen |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 4 |
Pages of publication | o171 - o175 |
a | 9.1439 ± 0.0007 Å |
b | 20.7113 ± 0.0018 Å |
c | 21.598 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4090.3 ± 0.6 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0729 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for significantly intense reflections | 0.0993 |
Weighted residual factors for all reflections included in the refinement | 0.1097 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017045.html
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Users of the data should acknowledge the original authors of the
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