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Information card for entry 2229760
Preview
| Coordinates | 2229760.cif |
|---|---|
| Structure factors | 2229760.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2-Chloro-<i>N</i>-{5-[(4<i>R</i>,5<i>R</i>,10<i>S</i>)-dehydroabietyl]-1,3,4- thiadiazol-2-yl}benzamide |
|---|---|
| Chemical name | 2-Chloro-<i>N</i>-{5-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a- dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-1,3,4- thiadiazol-2-yl}benzamide |
| Formula | C28 H32 Cl N3 O S |
| Calculated formula | C28 H32 Cl N3 O S |
| SMILES | O=C(c1ccccc1Cl)Nc1nnc(s1)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C |
| Title of publication | 2-Chloro-<i>N</i>-{5-[(4<i>R</i>,5<i>R</i>,10<i>S</i>)-dehydroabiet-4-yl]-1,3,4-thiadiazol-2-yl}benzamide |
| Authors of publication | Mo, Qijin; Duan, Wengui; Ma, Xianli; Huang, Jianxin; Ma, Zhen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o816 - o817 |
| a | 7.9707 ± 0.0016 Å |
| b | 31.874 ± 0.006 Å |
| c | 10.863 ± 0.002 Å |
| α | 90° |
| β | 107.24 ± 0.03° |
| γ | 90° |
| Cell volume | 2635.8 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229760.cif 2229760.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229760.cif 2229760.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229760.cif 2229760.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229760.cif 2229760.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. | 2229760.cif 2229760.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229760.cif 2229760.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229760.cif 2229760.hkl |
| 19232 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229760 via cif-deposit CGI script. |
2229760.cif |
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