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Information card for entry 4122415
Preview
| Coordinates | 4122415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H34 O7 |
|---|---|
| Calculated formula | C29 H34 O7 |
| SMILES | O([C@@]12C[C@@]3(C(=CCCC3(C)C)C)c3c1c(c(OC)cc3OC)C(=O)C1=C2C(OC)(OC)C=CC1=O)C.O([C@]12C[C@]3(C(=CCCC3(C)C)C)c3c1c(c(OC)cc3OC)C(=O)C1=C2C(OC)(OC)C=CC1=O)C |
| Title of publication | Total synthesis of viridicatumtoxin B and analogues thereof: strategy evolution, structural revision, and biological evaluation. |
| Authors of publication | Nicolaou, K. C.; Hale, Christopher R. H.; Nilewski, Christian; Ioannidou, Heraklidia A.; ElMarrouni, Abdelatif; Nilewski, Lizanne G.; Beabout, Kathryn; Wang, Tim T.; Shamoo, Yousif |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 34 |
| Pages of publication | 12137 - 12160 |
| a | 16.0786 ± 0.0003 Å |
| b | 10.613 ± 0.0002 Å |
| c | 14.3637 ± 0.0002 Å |
| α | 90° |
| β | 95.66 ± 0.0007° |
| γ | 90° |
| Cell volume | 2439.1 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4122415.cif |
| 179026 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/24. |
4122415.cif |
| 127073 | 2014-11-12 | cif/ Updating files of 4122414, 4122415 Original log message: Adding full bibliography for 4122414--4122415.cif. |
4122415.cif |
| 123021 | 2014-09-06 | cif/ Updating files of 4122414, 4122415 Original log message: Adding full bibliography for 4122414--4122415.cif. |
4122415.cif |
| 122099 | 2014-08-18 | cif/ Adding structures of 4122415 via cif-deposit CGI script. |
4122415.cif |
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Users of the data should acknowledge the original authors of the
structural data.