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Information card for entry 7150950
Preview
| Coordinates | 7150950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C28 H20 N2 O5 S |
|---|---|
| Calculated formula | C28 H20 N2 O5 S |
| SMILES | c1(c(O)c(C(=O)OC)cc2c3ccccc3[nH]c12)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1 |
| Title of publication | First total synthesis of clausine L and pityriazole, a metabolite of the human pathogenic yeast Malassezia furfur |
| Authors of publication | Forke, Ronny; Jäger, Anne; Knölker, Hans-Joachim |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2481 - 2483 |
| a | 12.061 ± 0.001 Å |
| b | 22.545 ± 0.001 Å |
| c | 9.161 ± 0.001 Å |
| α | 90° |
| β | 107.45 ± 0.01° |
| γ | 90° |
| Cell volume | 2376.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1021 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150950.cif |
| 180295 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/09. |
7150950.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150950.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150950.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150950.cif |
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Users of the data should acknowledge the original authors of the
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