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Information card for entry 4115318
Preview
| Coordinates | 4115318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H30 O4 |
|---|---|
| Calculated formula | C19 H30 O4 |
| SMILES | O1CC[C@H](O[C@@]21C[C@@H](CC[C@H]2C(C)C)C)C[C@@H]1OC=CC(=O)C1 |
| Title of publication | The Practical Synthesis of a Novel and Highly Potent Analogue of Bryostatin |
| Authors of publication | Paul A. Wender; Jeremy L. Baryza; Chad E. Bennett; F. Christopher Bi; Stacey E. Brenner; Michael O. Clarke; Joshua C. Horan; Cindy Kan; Emmanuel Lacôte; Blaise Lippa; Peter G. Nell; Tim M. Turner |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 13648 - 13649 |
| a | 9.415 ± 0 Å |
| b | 9.415 ± 0 Å |
| c | 20.513 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1818.32 ± 0.09 Å3 |
| Cell temperature | 273.1 K |
| Number of distinct elements | 3 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.823 |
| Diffraction radiation wavelength | 0.7107 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. |
4115318.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4115318.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115318.cif |
| 68772 | 2012-11-20 | cif/ Adding structures of 4115318 via cif-deposit CGI script. |
4115318.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.