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Information card for entry 4130962
Preview
| Coordinates | 4130962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N O7 S |
|---|---|
| Calculated formula | C21 H21 N O7 S |
| SMILES | S(=O)(=O)(OC(Cc1c([nH]c2c1cccc2)C(=O)OC)C(=O)OC)c1ccc(C)cc1 |
| Title of publication | Direct Tryptophols Synthesis from 2-Vinylanilines and Alkynes via C≡C Triple Bond Cleavage and Dioxygen Activation. |
| Authors of publication | Shen, Tao; Zhang, Yiqun; Liang, Yu-Feng; Jiao, Ning |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 40 |
| Pages of publication | 13147 - 13150 |
| a | 11.7697 ± 0.0004 Å |
| b | 14.8198 ± 0.0005 Å |
| c | 13.0749 ± 0.0004 Å |
| α | 90° |
| β | 107.482 ± 0.001° |
| γ | 90° |
| Cell volume | 2175.25 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130962.cif |
| 241287 | 2019-11-25 | cif/ Adding structures of 4130962 via cif-deposit CGI script. |
4130962.cif |
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Users of the data should acknowledge the original authors of the
structural data.