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Information card for entry 2230387
Preview
| Coordinates | 2230387.cif |
|---|---|
| Structure factors | 2230387.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | gliquidone |
|---|---|
| Chemical name | <i>N</i>-cyclohexylcarbamoyl-4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4- tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonamide |
| Formula | C27 H33 N3 O6 S |
| Calculated formula | C27 H33 N3 O6 S |
| SMILES | S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)CCN1C(=O)c2c(C(C1=O)(C)C)ccc(OC)c2 |
| Title of publication | Gliquidone |
| Authors of publication | Gelbrich, Thomas; Haddow, Mairi F.; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1343 |
| a | 19.1494 ± 0.0004 Å |
| b | 10.7253 ± 0.0003 Å |
| c | 13.8024 ± 0.0002 Å |
| α | 90° |
| β | 106.691 ± 0.001° |
| γ | 90° |
| Cell volume | 2715.34 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2230387.cif 2230387.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. |
2230387.cif 2230387.hkl |
| 181225 | 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 2/23/03. |
2230387.cif 2230387.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. |
2230387.cif 2230387.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230387.cif 2230387.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. | 2230387.cif 2230387.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230387.cif 2230387.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230387.cif 2230387.hkl |
| 22367 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230387 via cif-deposit CGI script. |
2230387.cif |
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Users of the data should acknowledge the original authors of the
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