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Information card for entry 4123291
Preview
| Coordinates | 4123291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H28 S |
|---|---|
| Calculated formula | C20 H28 S |
| SMILES | S([C@]1([C@@H](CC[C@]2(C(=C)CCC[C@H]12)C)C)C)c1ccccc1.S([C@@]1([C@H](CC[C@@]2(C(=C)CCC[C@@H]12)C)C)C)c1ccccc1 |
| Title of publication | Constructing Quaternary Stereogenic Centers Using Tertiary Organocuprates and Tertiary Radicals. Total Synthesis of trans-Clerodane Natural Products. |
| Authors of publication | Müller, Daniel S; Untiedt, Nicholas L.; Dieskau, André P; Lackner, Gregory L.; Overman, Larry E. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 660 - 663 |
| a | 6.5518 ± 0.0005 Å |
| b | 8.8908 ± 0.0007 Å |
| c | 14.7525 ± 0.0011 Å |
| α | 100.064 ± 0.001° |
| β | 97.0692 ± 0.001° |
| γ | 91.4296 ± 0.001° |
| Cell volume | 838.74 ± 0.11 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123291.cif |
| 179034 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32. |
4123291.cif |
| 130639 | 2015-02-04 | cif/ Updating files of 4123291 Original log message: Adding full bibliography for 4123291.cif. |
4123291.cif |
| 129866 | 2015-01-17 | cif/ Adding structures of 4123291 via cif-deposit CGI script. |
4123291.cif |
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Users of the data should acknowledge the original authors of the
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