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Information card for entry 7220926
Preview
| Coordinates | 7220926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H28 N4 O3 S |
|---|---|
| Calculated formula | C25 H28 N4 O3 S |
| SMILES | S(=O)(=O)(N1Cc2ccccc2NC1c1c(nccc1)NC(=O)C(C)(C)C)c1ccc(C)cc1 |
| Title of publication | Controlling ring-chain tautomerism through steric hindrance |
| Authors of publication | García-Deibe, Ana M.; Portela-García, Cristina; Fondo, Matilde; Sanmartin, Jesus |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.7401 ± 0.0012 Å |
| b | 10.3466 ± 0.0013 Å |
| c | 12.778 ± 0.0018 Å |
| α | 91.204 ± 0.006° |
| β | 91.18 ± 0.006° |
| γ | 91.168 ± 0.005° |
| Cell volume | 1154.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1155 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 139798 (current) | 2015-06-30 | cif/ Adding structures of 7220925, 7220926, 7220927 via cif-deposit CGI script. |
7220926.cif |
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Users of the data should acknowledge the original authors of the
structural data.