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Information card for entry 7155598
Preview
| Coordinates | 7155598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H38 N6 O7 |
|---|---|
| Calculated formula | C42 H38 N6 O7 |
| SMILES | c1(ccccc1)COc1cc2C(=O)NCc3cc(cc(C(=O)NCc4cc(cc(C(=O)NCc(c1)n2)n4)OCc1ccccc1)n3)OCc1ccccc1.O |
| Title of publication | Triamide macrocyclic chloride receptors via a one-pot tandem reduction-condensation-cyclization reaction |
| Authors of publication | Behera, Harekrushna; V, Ramkumar; Madhavan, Nandita |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 7.2737 ± 0.0003 Å |
| b | 19.6223 ± 0.0008 Å |
| c | 26.0959 ± 0.001 Å |
| α | 90° |
| β | 94.556 ± 0.002° |
| γ | 90° |
| Cell volume | 3712.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1381 |
| Residual factor for significantly intense reflections | 0.0848 |
| Weighted residual factors for significantly intense reflections | 0.2533 |
| Weighted residual factors for all reflections included in the refinement | 0.297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195908 (current) | 2017-05-03 | cif/ Adding structures of 7155597, 7155598 via cif-deposit CGI script. |
7155598.cif |
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Users of the data should acknowledge the original authors of the
structural data.