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Information card for entry 2017974
Preview
| Coordinates | 2017974.cif |
|---|---|
| Structure factors | 2017974.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(2,5-dioxo-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)benzoic acid |
|---|---|
| Formula | C11 H7 N O4 |
| Calculated formula | C11 H7 N O4 |
| SMILES | O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1 |
| Title of publication | 4-(2,5-Dioxo-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)benzoic acid: X-ray and DFT-calculated structure |
| Authors of publication | Moreno-Fuquen, Rodolfo; Tenorio, Juan C.; Ellena, Javier; De Simone, Carlos A.; Ribeiro, Leandro |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o67 - o70 |
| a | 7.3326 ± 0.0005 Å |
| b | 9.8832 ± 0.0005 Å |
| c | 13.3922 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 970.53 ± 0.11 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017974.cif 2017974.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017974.cif 2017974.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017974.cif 2017974.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017974.cif 2017974.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017974.cif 2017974.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. | 2017974.cif 2017974.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017974.cif 2017974.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017974.cif 2017974.hkl |
| 12055 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2017974 via cif-deposit CGI script. |
2017974.cif |
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Users of the data should acknowledge the original authors of the
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