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Information card for entry 7220927
Preview
| Coordinates | 7220927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H29 Cl3 N4 O3 S |
|---|---|
| Calculated formula | C26 H29 Cl3 N4 O3 S |
| SMILES | S(=O)(=O)(c1ccc(C)cc1)N1Cc2ccccc2NC1c1cccnc1NC(=O)C(C)(C)C.C(Cl)(Cl)Cl |
| 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 | 10.0744 ± 0.0008 Å |
| b | 11.5179 ± 0.0008 Å |
| c | 13.2903 ± 0.0009 Å |
| α | 64.902 ± 0.004° |
| β | 84.007 ± 0.005° |
| γ | 87.326 ± 0.005° |
| Cell volume | 1388.91 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 139798 (current) | 2015-06-30 | cif/ Adding structures of 7220925, 7220926, 7220927 via cif-deposit CGI script. |
7220927.cif |
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Users of the data should acknowledge the original authors of the
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