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Information card for entry 4123875
Preview
| Coordinates | 4123875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | VL-PICTET |
|---|---|
| Chemical name | sarpong104 |
| Formula | C19 H21 N O3 S |
| Calculated formula | C19 H21 N O3 S |
| SMILES | C1[C@H]2CCO[C@H]2c2ccccc2CN1S(=O)(=O)c1ccc(cc1)C.C1[C@@H]2CCO[C@@H]2c2ccccc2CN1S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Stereodivergent Intramolecular C(sp(3))-H Functionalization of Azavinyl Carbenes: Synthesis of Saturated Heterocycles and Fused N-Heterotricycles. |
| Authors of publication | Lindsay, Vincent N. G.; Viart, Hélène M-F; Sarpong, Richmond |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 26 |
| Pages of publication | 8368 - 8371 |
| a | 12.6746 ± 0.0008 Å |
| b | 8.2695 ± 0.0005 Å |
| c | 15.8278 ± 0.001 Å |
| α | 90° |
| β | 95.997 ± 0.002° |
| γ | 90° |
| Cell volume | 1649.87 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4123875.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4123875.cif |
| 152840 | 2015-08-05 | cif/ Updating files of 4123875, 4123876, 4123877 Original log message: Adding full bibliography for 4123875--4123877.cif. |
4123875.cif |
| 139775 | 2015-06-30 | cif/ Adding structures of 4123875 via cif-deposit CGI script. |
4123875.cif |
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Users of the data should acknowledge the original authors of the
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