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Information card for entry 2240512
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| Coordinates | 2240512.cif |
|---|---|
| Structure factors | 2240512.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Berkeleydione |
|---|---|
| Chemical name | (5a<i>S</i>,7<i>R</i>,9<i>S</i>,11<i>R</i>,11a<i>S</i>)-Methyl 9-hydroxy-1,1,5,7,9,11a-hexamethyl-14-methylidene-3,8,10-trioxo-1,3,4,5a,6,7,8,9,10,11,11a,12-dodecahydro-7,11-methanocycloocta[4,5]cyclohepta[1,2-<i>c</i>]pyran-11-carboxylate |
| Formula | C26 H32 O7 |
| Calculated formula | C26 H32 O7 |
| SMILES | O=C1OC(C2=CC[C@]3([C@H](C(=C2C1)C)C[C@]1(C(=O)[C@](O)(C(=O)[C@]3(C(=O)OC)C1=C)C)C)C)(C)C |
| Title of publication | Redetermination and absolute configuration of berkeleydione |
| Authors of publication | Stierle, Andrea; Stierle, Donald; Decato, Daniel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o248 |
| a | 9.1832 ± 0.0006 Å |
| b | 14.5805 ± 0.0009 Å |
| c | 17.5148 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2345.2 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0369 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240512.cif 2240512.hkl |
| 181905 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240512.cif 2240512.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240512.cif 2240512.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240512.cif 2240512.hkl |
| 134245 | 2015-03-22 | cif/ hkl/ Adding structures of 2240512 via cif-deposit CGI script. |
2240512.cif 2240512.hkl |
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Users of the data should acknowledge the original authors of the
structural data.