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Information card for entry 2239318
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| Coordinates | 2239318.cif |
|---|---|
| Structure factors | 2239318.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-3-(Oxolan-2-ylidene)-1-phenylpyrrolidine-2,5-dione |
|---|---|
| Formula | C14 H13 N O3 |
| Calculated formula | C14 H13 N O3 |
| SMILES | O=C1CC(=C2/CCCO2)/C(=O)N1c1ccccc1 |
| Title of publication | (<i>E</i>)-3-(Oxolan-2-ylidene)-1-phenylpyrrolidine-2,5-dione |
| Authors of publication | Shao, Ying; Xia, Yong-An; Wu, Zhu-Hong; Liu, Xiao-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o521 |
| a | 8.144 ± 0.002 Å |
| b | 13.729 ± 0.004 Å |
| c | 11.16 ± 0.003 Å |
| α | 90° |
| β | 105.177 ± 0.008° |
| γ | 90° |
| Cell volume | 1204.3 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0889 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.1528 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239318.cif 2239318.hkl |
| 181312 | 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 2/23/93. |
2239318.cif 2239318.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. |
2239318.cif 2239318.hkl |
| 109388 | 2014-04-11 | cif/ hkl/ Adding structures of 2239318 via cif-deposit CGI script. |
2239318.cif 2239318.hkl |
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Users of the data should acknowledge the original authors of the
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