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Information card for entry 2235271
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| Coordinates | 2235271.cif |
|---|---|
| Structure factors | 2235271.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | brusatol |
|---|---|
| Chemical name | brusatol |
| Formula | C26 H32 O11 |
| Calculated formula | C26 H32 O11 |
| SMILES | O=C1C[C@]2([C@H](C(=C1O)C)C[C@H]1OC(=O)[C@H](OC(=O)/C=C(\C)C)[C@@H]3[C@]41[C@@H]2[C@@H](O)[C@H](O)[C@]3(OC4)C(=O)OC)C |
| Title of publication | Brusatol |
| Authors of publication | Hu, Shu-Zhi; Jin, Lu; Yu, Tong; Tian, Hai-Yan; Jiang, Ren-Wang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1592 - o1593 |
| a | 6.7162 ± 0.0001 Å |
| b | 13.6796 ± 0.0002 Å |
| c | 25.9859 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2387.45 ± 0.07 Å3 |
| Cell temperature | 288 ± 2 K |
| Ambient diffraction temperature | 288 ± 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
2235271.cif 2235271.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. |
2235271.cif 2235271.hkl |
| 181274 | 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 2/23/52. |
2235271.cif 2235271.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. |
2235271.cif 2235271.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235271.cif 2235271.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. | 2235271.cif 2235271.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235271.cif 2235271.hkl |
| 61955 | 2012-07-05 | cif/ Adding structures of 2235271 via cif-deposit CGI script. |
2235271.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.