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Information card for entry 2239518
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| Coordinates | 2239518.cif |
|---|---|
| Structure factors | 2239518.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | oxopropylidene pyrrolidin |
|---|---|
| Chemical name | (<i>E</i>)-1-Benzyl-5-(3,3,3-trichloro-2-oxopropylidene)pyrrolidin-2-one |
| Formula | C14 H12 Cl3 N O2 |
| Calculated formula | C14 H12 Cl3 N O2 |
| SMILES | O=C1CCC(=C\C(=O)C(Cl)(Cl)Cl)/N1Cc1ccccc1 |
| Title of publication | (<i>5E</i>)-1-Benzyl-5-(3,3,3-trichloro-2-oxopropylidene)pyrrolidin-2-one |
| Authors of publication | Fabiani Claro Flores, Alex; Correia Flores, Darlene; Rosa de Menezes Vicenti, Juliano; Pizzuti, Lucas; Teixeira Campos, Patrick |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o629 - o630 |
| a | 15.7822 ± 0.0005 Å |
| b | 5.8465 ± 0.0002 Å |
| c | 17.4107 ± 0.0005 Å |
| α | 90° |
| β | 105.885 ± 0.001° |
| γ | 90° |
| Cell volume | 1545.15 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1175 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1686 |
| Weighted residual factors for all reflections included in the refinement | 0.217 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239518.cif 2239518.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239518.cif 2239518.hkl |
| 181314 | 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 2/23/95. |
2239518.cif 2239518.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. |
2239518.cif 2239518.hkl |
| 113286 | 2014-05-10 | cif/ hkl/ Adding structures of 2239518 via cif-deposit CGI script. |
2239518.cif 2239518.hkl |
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Users of the data should acknowledge the original authors of the
structural data.