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Information card for entry 2226192
Preview
| Coordinates | 2226192.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[(2,4-Dihydroxybenzylidene)amino]-3',6'-bis(ethylamino)spiro[isoindoline- 1,9'-xanthen]-3-one |
|---|---|
| Formula | C35 H36 N4 O4 |
| Calculated formula | C35 H36 N4 O4 |
| SMILES | CCN(CC)c1ccc2c(c1)Oc1cc(ccc1C12c2ccccc2C(=O)N1/N=C/c1ccc(cc1O)O)N(CC)CC |
| Title of publication | 2-[(2,4-Dihydroxybenzylidene)amino]-3',6'-bis(ethylamino)spiro[isoindoline-1,9'-xanthen]-3-one |
| Authors of publication | Xu, Zhi-Hong; Zhang, Yan-Ling; Zhao, Yan-Ru; Yang, Feng-Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1504 |
| a | 9.4461 ± 0.0004 Å |
| b | 26.6905 ± 0.0012 Å |
| c | 12.2453 ± 0.0005 Å |
| α | 90° |
| β | 104.423 ± 0.002° |
| γ | 90° |
| Cell volume | 2990 ± 0.2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1863 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1589 |
| Weighted residual factors for all reflections included in the refinement | 0.2152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226192.cif |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226192.cif |
| 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. |
2226192.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226192.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226192.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226192.cif |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226192.cif |
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Users of the data should acknowledge the original authors of the
structural data.