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Information card for entry 2238980
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| Coordinates | 2238980.cif |
|---|---|
| Structure factors | 2238980.hkl |
| Original IUCr paper | HTML |
| Common name | enaminone propanoic acid |
|---|---|
| Chemical name | (<i>S</i>,<i>Z</i>)-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-yl)amino]propanoic acid monohydrate |
| Formula | C17 H20 Cl3 N O6 |
| Calculated formula | C17 H20 Cl3 N O6 |
| SMILES | COC(=O)CC/C(=C/C(=O)C(Cl)(Cl)Cl)N[C@H](C(=O)O)Cc1ccccc1.O |
| Title of publication | (<i>S</i>,<i>Z</i>)-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-yl)amino]propanoic acid monohydrate |
| Authors of publication | Flores, Alex Fabiani Claro; de Vicenti, Juliano Rosa; Pizzuti, Lucas; Campos, Patrick Teixeira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o169 - o170 |
| a | 5.6684 ± 0.0016 Å |
| b | 8.601 ± 0.003 Å |
| c | 10.336 ± 0.003 Å |
| α | 87.72 ± 0.019° |
| β | 85.696 ± 0.017° |
| γ | 85.649 ± 0.017° |
| Cell volume | 500.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238980.cif 2238980.hkl |
| 181308 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/89. |
2238980.cif 2238980.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238980.cif 2238980.hkl |
| 104812 | 2014-03-11 | cif/ hkl/ Adding structures of 2238980 via cif-deposit CGI script. |
2238980.cif 2238980.hkl |
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Users of the data should acknowledge the original authors of the
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