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Information card for entry 7155600
Preview
| Coordinates | 7155600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H35 Cl2 N3 O6 |
|---|---|
| Calculated formula | C27 H35 Cl2 N3 O6 |
| Title of publication | A cleft type receptor which combines an oxyanion hole with electrostatic interactions |
| Authors of publication | Hernandez Rubio, Omayra; Borrego, Sara del Mazo; Marcos Monleon, Laura; Simon, Luis; Temprano, Álvaro G.; rodriguez moran, joaquin |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 15.3308 ± 0.0004 Å |
| b | 11.572 ± 0.0003 Å |
| c | 15.6536 ± 0.0005 Å |
| α | 90° |
| β | 97.625 ± 0.002° |
| γ | 90° |
| Cell volume | 2752.52 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0672 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.165 |
| Weighted residual factors for all reflections included in the refinement | 0.1748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155600.cif |
| 196223 | 2017-05-05 | cif/ Adding structures of 7155599, 7155600, 7155601, 7155602, 7155603, 7155604, 7155605 via cif-deposit CGI script. |
7155600.cif |
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Users of the data should acknowledge the original authors of the
structural data.