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Information card for entry 7152462
Preview
| Coordinates | 7152462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H77 Cl5 O15 |
|---|---|
| Calculated formula | C47 H77 Cl5 O15 |
| SMILES | Cl[C@@H]1[C@@H]2O[C@]3(O[C@@]4(O[C@H]([C@@H](OC(=O)C[C@@H]5O[C@@H](CCC5)C[C@@H](O)C[C@H](O)C[C@H]5O[C@]6(O[C@@H]([C@@H](OC)CC6)[C@@H](O)[C@@H](O)[C@H](CC2)C)C=C[C@@H]5C)C4)CCO)[C@H](CC3)C)C[C@H]1OC.C(Cl)Cl.C(Cl)Cl |
| Title of publication | The stereocontrolled total synthesis of spirastrellolide A methyl ester. Fragment coupling studies and completion of the synthesis. |
| Authors of publication | Paterson, Ian; Anderson, Edward A.; Dalby, Stephen M.; Lim, Jong Ho; Maltas, Philip |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 30 |
| Pages of publication | 5873 - 5886 |
| a | 16.0394 ± 0.0003 Å |
| b | 16.0394 ± 0.0003 Å |
| c | 21.4724 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5524 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152462.cif |
| 180310 | 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 7/15/24. |
7152462.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152462.cif |
| 64389 | 2012-08-12 | cif/ Adding structures of 7152462 via cif-deposit CGI script. |
7152462.cif |
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Users of the data should acknowledge the original authors of the
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