Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4122414
Preview
| Coordinates | 4122414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 N O6 |
|---|---|
| Calculated formula | C27 H23 N O6 |
| SMILES | O(C1(OC)C=CC(=O)c2c1cc1onc(OCc3ccccc3)c1c2OCc1ccccc1)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 | 11.7311 ± 0.0011 Å |
| b | 23.326 ± 0.002 Å |
| c | 8.5134 ± 0.0008 Å |
| α | 90° |
| β | 105.081 ± 0.001° |
| γ | 90° |
| Cell volume | 2249.4 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4122414.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. |
4122414.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4122414.cif |
| 127073 | 2014-11-12 | cif/ Updating files of 4122414, 4122415 Original log message: Adding full bibliography for 4122414--4122415.cif. |
4122414.cif |
| 123021 | 2014-09-06 | cif/ Updating files of 4122414, 4122415 Original log message: Adding full bibliography for 4122414--4122415.cif. |
4122414.cif |
| 122098 | 2014-08-18 | cif/ Adding structures of 4122414 via cif-deposit CGI script. |
4122414.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.