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Information card for entry 7056663
Preview
| Coordinates | 7056663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-carbamoylguanidinium p-toluensulfonate |
|---|---|
| Chemical name | N-carbamoylguanidinium p-toluensulfonate |
| Formula | C9 H14 N4 O4 S |
| Calculated formula | C9 H14 N4 O4 S |
| SMILES | C(=O)(N)NC(=[NH2+])N.S(=O)(=O)(c1ccc(cc1)C)[O-] |
| Title of publication | A new procedure to obtain ε-caprolactam catalyzed by a guanidinium salt |
| Authors of publication | Fernández-Stefanuto, V.; Verdía, P.; Tojo, E. |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 21 |
| Pages of publication | 12830 - 12834 |
| a | 6.6195 ± 0.0013 Å |
| b | 8.2505 ± 0.0019 Å |
| c | 12.924 ± 0.005 Å |
| α | 96.15 ± 0.03° |
| β | 99.794 ± 0.018° |
| γ | 97.771 ± 0.014° |
| Cell volume | 683 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056663.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056663.cif |
| 201684 | 2017-10-05 | cif/ Adding structures of 7056663 via cif-deposit CGI script. |
7056663.cif |
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Users of the data should acknowledge the original authors of the
structural data.