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Information card for entry 4110120
Preview
| Coordinates | 4110120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H46 O3 Si |
|---|---|
| Calculated formula | C28 H46 O3 Si |
| SMILES | [Si](O[C@H]1C=C(C)CCC=C(C)CC[C@@]2(C)C(=O)C1=CC(=C2)OC)(C(C)C)(C(C)C)C(C)C.[Si](O[C@@H]1C=C(C)CCC=C(C)CC[C@]2(C)C(=O)C1=CC(=C2)OC)(C(C)C)(C(C)C)C(C)C |
| Title of publication | Total Synthesis of (\±)-Phomactin B2 via an Intramolecular Cyclohexadienone Annulation of a Chromium Carbene Complex |
| Authors of publication | Jie Huang; Chunrui Wu; William D. Wulff |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 13366 - 13367 |
| a | 12.384 ± 0.003 Å |
| b | 12.584 ± 0.003 Å |
| c | 18.686 ± 0.004 Å |
| α | 90° |
| β | 107.07 ± 0.03° |
| γ | 90° |
| Cell volume | 2783.7 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1429 |
| Weighted residual factors for all reflections included in the refinement | 0.1602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
4110120.cif |
| 178872 | 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 4/11/01. |
4110120.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110120.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110120.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110120.cif |
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Users of the data should acknowledge the original authors of the
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