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Information card for entry 4108200
Preview
| Coordinates | 4108200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H38 O4 |
|---|---|
| Calculated formula | C31 H38 O4 |
| SMILES | O1[C@]2([C@@H]3C(=CC[C@H]([C@@H]3[C@H]2C(=O)[C@]21C(=O)OC[C@]2(C)C=C)[C@H](C)CCC=C(C)C)C)c1ccccc1 |
| Title of publication | Total Synthesis, Revised Structure, and Biological Evaluation of Biyouyanagin A and Analogues Thereof |
| Authors of publication | K. C. Nicolaou; T. Robert Wu; David Sarlah; David M. Shaw; Eric Rowcliffe; Dennis R. Burton |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 11114 - 11121 |
| a | 6.9407 ± 0.0014 Å |
| b | 10.272 ± 0.002 Å |
| c | 19.15 ± 0.004 Å |
| α | 99.51 ± 0.03° |
| β | 90.95 ± 0.03° |
| γ | 99.87 ± 0.03° |
| Cell volume | 1325.2 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1242 |
| Residual factor for significantly intense reflections | 0.0855 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.1794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108200.cif |
| 178828 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/82. |
4108200.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108200.cif |
| 56537 | 2012-05-11 | cif/ Adding structures of 4108200 via cif-deposit CGI script. |
4108200.cif |
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Users of the data should acknowledge the original authors of the
structural data.