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Information card for entry 4106084
Preview
| Coordinates | 4106084.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26.5 H25 Cl3 N4 O4 S2 |
|---|---|
| Calculated formula | C26.5 H25 Cl3 N4 O4 S2 |
| SMILES | S1S[C@]2(N(C(=O)[C@@]31N(C2=O)[C@@H]1Nc2ccccc2[C@]1(c1c[nH]c2c1cccc2)[C@H]3OC(=O)C)C)C.S1S[C@@]2(N(C(=O)[C@]31N(C2=O)[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2c1cccc2)[C@@H]3OC(=O)C)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Enantioselective Total Synthesis of (+)-Gliocladine C: Convergent Construction of Cyclotryptamine-Fused Polyoxopiperazines and a General Approach for Preparing Epidithiodioxopiperazines from Trioxopiperazine Precursors |
| Authors of publication | John E. DeLorbe; Salman Y. Jabri; Steven M. Mennen; Larry E. Overman; Fang-Li Zhang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 6549 - 6552 |
| a | 17.4546 ± 0.0011 Å |
| b | 11.202 ± 0.0007 Å |
| c | 29.432 ± 0.0019 Å |
| α | 90° |
| β | 105.571 ± 0.0008° |
| γ | 90° |
| Cell volume | 5543.5 ± 0.6 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1607 |
| Weighted residual factors for all reflections included in the refinement | 0.1729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4106084.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4106084.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 {}' |
4106084.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106084.cif |
| 52874 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106084 via cif-deposit CGI script. |
4106084.cif |
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Users of the data should acknowledge the original authors of the
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