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Information card for entry 4025700
Preview
| Coordinates | 4025700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 N O6 |
|---|---|
| Calculated formula | C16 H19 N O6 |
| SMILES | C1(=O)C[C@@H]([C@H]([C@@H](CC)OC(=O)c2ccc(cc2)N(=O)=O)O1)CC |
| Title of publication | Synthesis of the Sponge-Derived Plakortone Series of Bioactive Compounds |
| Authors of publication | Patricia Y. Hayes; Sharon Chow; Fredrik Rahm; Paul V. Bernhardt; James J. De Voss; William Kitching |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 6489 - 6501 |
| a | 14.93 ± 0.001 Å |
| b | 6.9429 ± 0.0005 Å |
| c | 15.804 ± 0.001 Å |
| α | 90° |
| β | 90.334 ± 0.007° |
| γ | 90° |
| Cell volume | 1638.18 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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 |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025700.cif |
| 178436 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/57. |
4025700.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025700.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025700.cif |
| 11505 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025700 via cif-deposit CGI script. |
4025700.cif |
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Users of the data should acknowledge the original authors of the
structural data.