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Information card for entry 1503273
Preview
| Coordinates | 1503273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H14 O7 S |
|---|---|
| Calculated formula | C16 H14 O7 S |
| SMILES | S1C2Oc3cc(cc(O)c3C(=O)C=2[C@H]2O[C@@]1([C@H](O)C2)C(=O)OC)C |
| Title of publication | The first naturally occurring thiepinols and thienol from an endolichenic fungus Coniochaeta sp. |
| Authors of publication | Wang, Yinchao; Niu, Shubin; Liu, Shuchun; Guo, Liangdong; Che, Yongsheng |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 21 |
| Pages of publication | 5081 - 5083 |
| a | 7.1258 ± 0.0005 Å |
| b | 7.1258 ± 0.0005 Å |
| c | 59.557 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3024.1 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0787 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1796 |
| Weighted residual factors for all reflections included in the refinement | 0.1847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503273.cif |
| 201954 | 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. |
1503273.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. |
1503273.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503273.cif |
| 37148 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503273 via cif-deposit CGI script. |
1503273.cif |
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Users of the data should acknowledge the original authors of the
structural data.