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Information card for entry 2234881
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| Coordinates | 2234881.cif |
|---|---|
| Structure factors | 2234881.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 3-(quinolin-8-yloxy)phthalic acid |
|---|---|
| Chemical name | 2-Carboxy-6-(quinolin-1-ium-8-yloxy)benzoate |
| Formula | C17 H11 N O5 |
| Calculated formula | C17 H11 N O5 |
| SMILES | [O-]C(=O)c1c(Oc2c3[nH+]cccc3ccc2)cccc1C(=O)O |
| Title of publication | 2-Carboxy-6-(quinolin-1-ium-8-yloxy)benzoate |
| Authors of publication | Cai, Li-Mao; Fang, Xin; Lin, Mei-Jin; Xie, Jin; Wang, Jun-Dong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1351 |
| a | 7.7337 ± 0.0015 Å |
| b | 11.58 ± 0.002 Å |
| c | 15.26 ± 0.003 Å |
| α | 90° |
| β | 98.43 ± 0.03° |
| γ | 90° |
| Cell volume | 1351.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.265 |
| 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. |
2234881.cif 2234881.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. |
2234881.cif 2234881.hkl |
| 181270 | 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 2/23/48. |
2234881.cif 2234881.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2234881.cif 2234881.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234881.cif 2234881.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. | 2234881.cif 2234881.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234881.cif 2234881.hkl |
| 60387 | 2012-06-14 | cif/ Adding structures of 2234881 via cif-deposit CGI script. |
2234881.cif |
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Users of the data should acknowledge the original authors of the
structural data.