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Information card for entry 2239856
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| Coordinates | 2239856.cif |
|---|---|
| Structure factors | 2239856.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-({[(4<i>Z</i>)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}amino)acetate |
|---|---|
| Formula | C14 H15 N3 O4 |
| Calculated formula | C14 H15 N3 O4 |
| SMILES | O=C1NN(c2ccccc2)C(=O)/C1=C/NCC(=O)OCC |
| Title of publication | Crystal structure of ethyl 2-({[(4<i>Z</i>)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}amino)acetate |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Mague, Joel T.; Ahmed, Eman A.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o938 - o939 |
| a | 5.4984 ± 0.0001 Å |
| b | 7.3585 ± 0.0002 Å |
| c | 16.6265 ± 0.0004 Å |
| α | 91.329 ± 0.0009° |
| β | 97.325 ± 0.001° |
| γ | 99.562 ± 0.001° |
| Cell volume | 657.27 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239856.cif 2239856.hkl |
| 181317 | 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 2/23/98. |
2239856.cif 2239856.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. |
2239856.cif 2239856.hkl |
| 121838 | 2014-08-10 | cif/ hkl/ Adding structures of 2239856 via cif-deposit CGI script. |
2239856.cif 2239856.hkl |
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Users of the data should acknowledge the original authors of the
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