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Information card for entry 7240671
Preview
| Coordinates | 7240671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 N O3 S |
|---|---|
| Calculated formula | C22 H19 N O3 S |
| SMILES | S(=O)(=O)(n1c2ccccc2c(c2ccccc2)c1C(O)c1ccccc1)C |
| Title of publication | One-pot synthesis of 2-hydroxymethylindoles via photoredox-catalyzed ketyl–ynamide coupling/1,3-allylic alcohol transposition |
| Authors of publication | Wang, Ze-Shu; Chen, Yang-Bo; Wang, Kun; Xu, Zhou; Ye, Long-Wu |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 14 |
| Pages of publication | 4483 - 4488 |
| a | 9.15686 ± 0.00013 Å |
| b | 13.9511 ± 0.0002 Å |
| c | 14.2096 ± 0.0002 Å |
| α | 90° |
| β | 101.125 ± 0.0014° |
| γ | 90° |
| Cell volume | 1781.14 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240671.cif |
| 257607 | 2020-10-06 | cif/ Updating files of 7240671 Original log message: Adding full bibliography for 7240671.cif. |
7240671.cif |
| 255022 | 2020-08-06 | cif/ Updating files of 7240671 Original log message: Adding full bibliography for 7240671.cif. |
7240671.cif |
| 253028 | 2020-06-09 | cif/ Adding structures of 7240671 via cif-deposit CGI script. |
7240671.cif |
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Users of the data should acknowledge the original authors of the
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