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Information card for entry 2239561
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| Coordinates | 2239561.cif |
|---|---|
| Structure factors | 2239561.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-Deacetoxy-1-oxocaesalmin |
|---|---|
| Chemical name | 1-Deacetoxy-1-oxocaesalmin |
| Formula | C24 H30 O7 |
| Calculated formula | C24 H30 O7 |
| SMILES | CC(=O)O[C@@H]1[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CCC2=O)C |
| Title of publication | 1-Deacetoxy-1-oxocaesalmin |
| Authors of publication | Feng, Juan; Zhang, Jian-Long; Zhang, Rong-Rong; Ruan, Li-Jun; Jiang, Ren-Wang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o662 |
| a | 6.7744 ± 0.0001 Å |
| b | 17.2209 ± 0.0004 Å |
| c | 19.1592 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2235.14 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239561.cif 2239561.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239561.cif 2239561.hkl |
| 181314 | 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 2/23/95. |
2239561.cif 2239561.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. |
2239561.cif 2239561.hkl |
| 113938 | 2014-05-18 | cif/ hkl/ Adding structures of 2239561 via cif-deposit CGI script. |
2239561.cif 2239561.hkl |
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Users of the data should acknowledge the original authors of the
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