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Information card for entry 4118388
Preview
| Coordinates | 4118388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H33 Cl O5 |
|---|---|
| Calculated formula | C28 H33 Cl O5 |
| SMILES | c1(cc(cc2c1C(=O)[C@@]1(C(=O)[C@@]32CC(=C(C)C)C[C@H]3[C@@]1(CCC=C(C)C)C)Cl)OC)OC(=O)C.c1(cc(cc2c1C(=O)[C@]1(C(=O)[C@]32CC(=C(C)C)C[C@@H]3[C@]1(CCC=C(C)C)C)Cl)OC)OC(=O)C |
| Title of publication | Merochlorins A-D, Cyclic Meroterpenoid Antibiotics Biosynthesized in Divergent Pathways with Vanadium-Dependent Chloroperoxidases |
| Authors of publication | Leonard Kaysser; Peter Bernhardt; Sang-Jip Nam; Sandra Loesgen; J. Graham Ruby; Peter Skewes-Cox; Paul R. Jensen; William Fenical; Bradley S. Moore |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11988 - 11991 |
| a | 17.5048 ± 0.0015 Å |
| b | 18.0868 ± 0.0015 Å |
| c | 7.8839 ± 0.0007 Å |
| α | 90° |
| β | 91.904 ± 0.001° |
| γ | 90° |
| Cell volume | 2494.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0822 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118388.cif |
| 178954 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83. |
4118388.cif |
| 75913 | 2013-03-13 | cif/ Adding structures of 4118388 via cif-deposit CGI script. |
4118388.cif |
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Users of the data should acknowledge the original authors of the
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