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Information card for entry 2233082
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| Coordinates | 2233082.cif |
|---|---|
| Structure factors | 2233082.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(2-carboxyethyl)-1,3-dioxoisoindoline-5,6-dicarboxylic acid methanol monosolvate |
|---|---|
| Formula | C14 H13 N O9 |
| Calculated formula | C14 H13 N O9 |
| SMILES | C(=O)(CCN1C(=O)c2c(C1=O)cc(c(c2)C(=O)O)C(=O)O)O.CO |
| Title of publication | 2-(2-Carboxyethyl)-1,3-dioxoisoindoline-5,6-dicarboxylic acid methanol monosolvate |
| Authors of publication | Khorasani, Sanaz; Fernandes, Manuel A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o121 |
| a | 8.783 ± 0.0003 Å |
| b | 9.7262 ± 0.0003 Å |
| c | 9.9157 ± 0.0003 Å |
| α | 66.164 ± 0.002° |
| β | 72.83 ± 0.002° |
| γ | 77.926 ± 0.002° |
| Cell volume | 736.35 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| 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. |
2233082.cif 2233082.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233082.cif 2233082.hkl |
| 181252 | 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 2/23/30. |
2233082.cif 2233082.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. |
2233082.cif 2233082.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233082.cif 2233082.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. | 2233082.cif 2233082.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233082.cif 2233082.hkl |
| 32134 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233082 via cif-deposit CGI script. |
2233082.cif |
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Users of the data should acknowledge the original authors of the
structural data.