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Information card for entry 1502801
Preview
| Coordinates | 1502801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H20 N2 O5 S2 |
|---|---|
| Calculated formula | C19 H20 N2 O5 S2 |
| SMILES | S1[C@@H]2[C@]3(O)C[C@]41N(C(=O)[C@@]1(SC)N(C4=O)[C@@H]4[C@@H](O)C=CC=C4C1)[C@@H]3[C@@H](O)C=C2 |
| Title of publication | Thiodiketopiperazines produced by the endophytic fungus Epicoccum nigrum. |
| Authors of publication | Wang, Jia-Ming; Ding, Guang-Zhi; Fang, Lei; Dai, Jun-Gui; Yu, Shi-Shan; Wang, Ying-Hong; Chen, Xiao-Guang; Ma, Shuang-Gang; Qu, Jing; Xu, Song; Du, Dan |
| Journal of publication | Journal of natural products |
| Year of publication | 2010 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1240 - 1249 |
| a | 10.823 ± 0.002 Å |
| b | 8.2414 ± 0.0016 Å |
| c | 11.223 ± 0.002 Å |
| α | 90° |
| β | 115.69 ± 0.03° |
| γ | 90° |
| Cell volume | 902.1 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502801.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502801.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502801.cif |
| 36761 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502801 via cif-deposit CGI script. |
1502801.cif |
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Users of the data should acknowledge the original authors of the
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