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Information card for entry 1520218
Preview
| Coordinates | 1520218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | adametizine A |
|---|---|
| Chemical name | (3S,4S,7aS,8R,11R,11aR,12aR)-11-chloro-8,11a-dihydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-3,4,7a,8,11a,12-hexahydro-4,12a-(epiminomethano)benzo[5,6][1,2]oxazino[3,2-c][1,2,4]dithiazepine-5,13(11H)-dione ? |
| Formula | C21 H27 Cl N2 O10 S2 |
| Calculated formula | C21 H27 Cl N2 O10 S2 |
| SMILES | S1S[C@@H]([C@H]2N(C(=O)[C@@]31N(O[C@@H]1[C@](O)(C3)[C@H](Cl)C=C[C@H]1O)C2=O)C)c1c(O)c(OC)c(OC)cc1.O.O |
| Title of publication | Bisthiodiketopiperazines and Acorane Sesquiterpenes Produced by the Marine-Derived Fungus Penicillium adametzioides AS-53 on Different Culture Media. |
| Authors of publication | Liu, Yang; Li, Xiao-Ming; Meng, Ling-Hong; Jiang, Wen-Li; Xu, Gang-Ming; Huang, Cai-Guo; Wang, Bin-Gui |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 6 |
| Pages of publication | 1294 - 1299 |
| a | 12.1222 ± 0.0009 Å |
| b | 12.1222 ± 0.0011 Å |
| c | 16.3859 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2407.9 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0854 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520218.cif |
| 141364 | 2015-07-09 | cif/ Updating files of 1520218 Original log message: Adding full bibliography for 1520218.cif. |
1520218.cif |
| 137738 | 2015-06-04 | cif/ Adding structures of 1520218 via cif-deposit CGI script. |
1520218.cif |
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Users of the data should acknowledge the original authors of the
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