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Information card for entry 2238545
Preview
| Coordinates | 2238545.cif |
|---|---|
| Structure factors | 2238545.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(Adamantan-1-yl)-<i>N</i>-(6-methoxy-1,3-benzothiazol-2-yl)acetamide |
|---|---|
| Formula | C20 H24 N2 O2 S |
| Calculated formula | C20 H24 N2 O2 S |
| SMILES | s1c(nc2ccc(OC)cc12)NC(=O)CC12CC3CC(CC(C1)C3)C2 |
| Title of publication | 2-(Adamantan-1-yl)-<i>N</i>-(6-methoxy-1,3-benzothiazol-2-yl)acetamide |
| Authors of publication | Bunev, Alexander S.; Sklyuev, Prokofij V.; Ostapenko, Gennady I.; Purygin, Petr P.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1472 |
| a | 11.0114 ± 0.0013 Å |
| b | 13.6647 ± 0.0018 Å |
| c | 13.923 ± 0.0018 Å |
| α | 61.554 ± 0.003° |
| β | 80.252 ± 0.003° |
| γ | 89.782 ± 0.004° |
| Cell volume | 1808.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| 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. |
2238545.cif 2238545.hkl |
| 181307 | 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 2/23/85. |
2238545.cif 2238545.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. |
2238545.cif 2238545.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238545.cif 2238545.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238545.cif 2238545.hkl |
| 88685 | 2013-10-02 | cif/ Adding structures of 2238545 via cif-deposit CGI script. |
2238545.cif |
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Users of the data should acknowledge the original authors of the
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