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Information card for entry 2229665
Preview
| Coordinates | 2229665.cif |
|---|---|
| Structure factors | 2229665.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)amino]-4-(1H-indol-3-yl)-1<i>H</i>- pyrrole-2,5-dione |
|---|---|
| Formula | C16 H17 N3 O4 |
| Calculated formula | C16 H17 N3 O4 |
| SMILES | O=C1N(C(=O)C(=C1NCCO)c1c[nH]c2c1cccc2)CCO |
| Title of publication | 1-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)amino]-4-(1<i>H</i>-indol-3-yl)-1<i>H</i>-pyrrole-2,5-dione |
| Authors of publication | Xie, Zhi-Xiong; Zhao, Sheng-Yin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o854 |
| a | 13.0276 ± 0.001 Å |
| b | 14.815 ± 0.0011 Å |
| c | 17.8893 ± 0.0014 Å |
| α | 90.012 ± 0.001° |
| β | 110.295 ± 0.002° |
| γ | 102.187 ± 0.002° |
| Cell volume | 3155.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229665.cif 2229665.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229665.cif 2229665.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229665.cif 2229665.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229665.cif 2229665.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229665.cif 2229665.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229665.cif 2229665.hkl |
| 19131 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229665 via cif-deposit CGI script. |
2229665.cif |
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Users of the data should acknowledge the original authors of the
structural data.