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Information card for entry 2239519
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| Coordinates | 2239519.cif |
|---|---|
| Structure factors | 2239519.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | deacetylcinobufalactam monohydrate |
|---|---|
| Chemical name | Deacetylcinobufalactam monohydrate |
| Formula | C24 H35 N O5 |
| Calculated formula | C24 H35 N O5 |
| SMILES | [nH]1cc([C@@H]2[C@]3(CC[C@H]4[C@@H](CC[C@@H]5C[C@@H](O)CC[C@]45C)[C@@]43O[C@@H]4[C@@H]2O)C)ccc1=O.O |
| Title of publication | Deacetylcinobufalactam monohydrate |
| Authors of publication | Tang, Hong-Jin; Yuan, Xiao-Feng; Tian, Hai-Yan; Ruan, Li-Juan; Jiang, Ren-Wang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o651 - o652 |
| a | 8.0097 ± 0.0002 Å |
| b | 12.1155 ± 0.0004 Å |
| c | 11.3627 ± 0.0003 Å |
| α | 90° |
| β | 95.077 ± 0.003° |
| γ | 90° |
| Cell volume | 1098.33 ± 0.05 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
2239519.cif 2239519.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239519.cif 2239519.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. |
2239519.cif 2239519.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. |
2239519.cif 2239519.hkl |
| 113287 | 2014-05-10 | cif/ hkl/ Adding structures of 2239519 via cif-deposit CGI script. |
2239519.cif 2239519.hkl |
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Users of the data should acknowledge the original authors of the
structural data.