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Information card for entry 2236927
Preview
Coordinates | 2236927.cif |
---|---|
Structure factors | 2236927.hkl |
Original IUCr paper | HTML |
Chemical name | Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)pentanoate |
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Formula | C21 H23 N O6 S |
Calculated formula | C21 H23 N O6 S |
SMILES | s1cccc1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C(=O)OCC)C#N.s1cccc1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C(=O)OCC)C#N |
Title of publication | Ethyl 2-cyano-5-oxo-5-(thiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)pentanoate |
Authors of publication | Prabhuswamy, M.; Madan Kumar, S.; Raghavendra, K. R.; Abdoh, M. M. M.; Shashikanth, S.; Lokanath, N. K. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 12 |
Pages of publication | o3275 |
a | 8.4308 ± 0.0005 Å |
b | 10.5025 ± 0.0006 Å |
c | 12.3059 ± 0.0006 Å |
α | 98.53 ± 0.002° |
β | 107.95 ± 0.002° |
γ | 97.966 ± 0.003° |
Cell volume | 1005.26 ± 0.1 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0377 |
Residual factor for significantly intense reflections | 0.0323 |
Weighted residual factors for significantly intense reflections | 0.0763 |
Weighted residual factors for all reflections included in the refinement | 0.0797 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/2236927.html
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Users of the data should acknowledge the original authors of the
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