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Information card for entry 1546833
Preview
| Coordinates | 1546833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H24 N2 O3 S |
|---|---|
| Calculated formula | C25 H24 N2 O3 S |
| SMILES | S(=O)(=O)(NC(=C1Nc2ccccc2C1(C)C)C(=O)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Carbon-Carbon Bond Formation by Reaction of Rhodium Azavinylcarbenes with Secondary Amides: Access to Indigo Analogues from Isatins. |
| Authors of publication | Meng, Jiang; Jia, Renmeng; Leng, Jiaying; Wen, Min; Yu, Xingxin; Deng, Wei-Ping |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 17 |
| Pages of publication | 4520 - 4523 |
| a | 11.8841 ± 0.0012 Å |
| b | 15.7939 ± 0.0017 Å |
| c | 24.186 ± 0.003 Å |
| α | 90° |
| β | 92.407 ± 0.003° |
| γ | 90° |
| Cell volume | 4535.6 ± 0.9 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1231 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546833.cif |
| 200729 | 2017-09-12 | cif/ Updating files of 1546833 Original log message: Adding full bibliography for 1546833.cif. |
1546833.cif |
| 199951 | 2017-08-26 | cif/ Adding structures of 1546833 via cif-deposit CGI script. |
1546833.cif |
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Users of the data should acknowledge the original authors of the
structural data.