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Information card for entry 1549716
Preview
| Coordinates | 1549716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 N2 S |
|---|---|
| Calculated formula | C13 H18 N2 S |
| SMILES | S(CCC)[C@H](Cc1[nH]c2ccccc2n1)C |
| Title of publication | Bifunctional iminophosphorane catalysed enantioselective sulfa-Michael addition of alkyl thiols to alkenyl benzimidazoles. |
| Authors of publication | Formica, Michele; Sorin, Geoffroy; Farley, Alistair J. M.; Díaz, Jesús; Paton, Robert S.; Dixon, Darren J. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 34 |
| Pages of publication | 6969 - 6974 |
| a | 20.7206 ± 0.0004 Å |
| b | 9.8606 ± 0.0002 Å |
| c | 6.3486 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1297.13 ± 0.04 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for all reflections | 0.1075 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9904 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1549716.cif |
| 228846 | 2019-11-17 | cif/ Updating files of 1549716 Original log message: Adding full bibliography for 1549716.cif. |
1549716.cif |
| 209200 | 2018-07-23 | cif/ Adding structures of 1549716 via cif-deposit CGI script. |
1549716.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.