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Information card for entry 7155597
Preview
| Coordinates | 7155597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21.5 H20 N6 O3.5 |
|---|---|
| Calculated formula | C21.5 H20 N6 O3.5 |
| SMILES | c12cccc(C(=O)NCc3cccc(C(=O)NCc4cccc(C(=O)NC1)n4)n3)n2.CO |
| 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 | 12.1722 ± 0.0002 Å |
| b | 12.4739 ± 0.0003 Å |
| c | 14.8531 ± 0.0003 Å |
| α | 66.9784 ± 0.001° |
| β | 77.9463 ± 0.001° |
| γ | 76.9647 ± 0.001° |
| Cell volume | 2003.74 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202518 (current) | 2017-11-02 | cif/7 Fixing some Z values and formulae |
7155597.cif |
| 195908 | 2017-05-03 | cif/ Adding structures of 7155597, 7155598 via cif-deposit CGI script. |
7155597.cif |
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Users of the data should acknowledge the original authors of the
structural data.