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Information card for entry 4518480
Preview
| Coordinates | 4518480.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (13R,15aS,16S,111R,111aR,2S)-111,34,2-trihydroxy-56-methoxy-12- methyl-11,12,13,14,15a,16-hexahydro-111H-4,7-dioxa-1(3,6)-3,11a- epidithiooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazina-3,5(1,3)- dibenzenacycloheptaphane-11,14,6-trione |
|---|---|
| Formula | C29 H30 N2 O12 S2 |
| Calculated formula | C29 H30 N2 O12 S2 |
| SMILES | S1S[C@@]23N4C(=O)[C@@]1(N(C2=O)C)[C@@H](O)c1cc(Oc2c(OC)ccc(c2)C(=O)O[C@@H]2[C@@H]4C(=COC=C2)[C@H]3O)c(O)cc1.OC.OC |
| Title of publication | Endophytic <i>Akanthomyces</i> sp. LN303 from Edelweiss Produces Emestrin and Two New 2-Hydroxy-4 Pyridone Alkaloids. |
| Authors of publication | Oberhofer, Martina; Wackerlig, Judith; Zehl, Martin; Büyük, Havva; Cao, Jia Jian; Prado-Roller, Alexander; Urban, Ernst; Zotchev, Sergey B. |
| Journal of publication | ACS omega |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 2184 - 2191 |
| a | 12.097 ± 0.0012 Å |
| b | 7.7388 ± 0.0008 Å |
| c | 15.2512 ± 0.0015 Å |
| α | 90° |
| β | 98.357 ± 0.004° |
| γ | 90° |
| Cell volume | 1412.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1094 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4518480.cif |
| 261423 | 2021-02-03 | cif/ Adding structures of 4518480 via cif-deposit CGI script. |
4518480.cif |
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