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Information card for entry 4123654
Preview
| Coordinates | 4123654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H55 N O3 S |
|---|---|
| Calculated formula | C36 H55 N O3 S |
| SMILES | C1(=O)[C@]2(C[C@@]3(CCC=CC3=C(C2)CCCCN(C)S(=O)(=O)c2ccc(C)cc2)C1)CCCCCCCCCCCC.C1(=O)[C@@]2(C[C@]3(CCC=CC3=C(C2)CCCCN(C)S(=O)(=O)c2ccc(C)cc2)C1)CCCCCCCCCCCC |
| Title of publication | Ligand-controlled product selectivity in gold-catalyzed double cycloisomerization of 1,11-dien-3,9-diyne benzoates. |
| Authors of publication | Rao, Weidong; Susanti, Dewi; Ayers, Benjamin James; Chan, Philip Wai Hong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6350 - 6355 |
| a | 34.7235 ± 0.0017 Å |
| b | 10.4104 ± 0.0005 Å |
| c | 9.2568 ± 0.0004 Å |
| α | 90° |
| β | 96.3367 ± 0.0014° |
| γ | 90° |
| Cell volume | 3325.8 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
4123654.cif |
| 138244 | 2015-06-05 | cif/ Updating files of 4123654 Original log message: Adding full bibliography for 4123654.cif. |
4123654.cif |
| 136781 | 2015-05-18 | cif/ Adding structures of 4123654 via cif-deposit CGI script. |
4123654.cif |
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Users of the data should acknowledge the original authors of the
structural data.