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Information card for entry 2004920
Preview
| Coordinates | 2004920.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5,6-BENZO-4,7-DIOXA-1,10,14-TRIAZACYCLOHEPTADECANE-2,9-DIONE |
|---|---|
| Formula | C16 H23 N3 O4 |
| Calculated formula | C16 H23 N3 O4 |
| SMILES | O=C1NCCCNCCCNC(=O)COc2c(OC1)cccc2 |
| Title of publication | Structure-Based Rationalization of the Ionophore Character of Lead-Selective Amide‒Ether‒Amine-Containing Macrocycles: 2,3-Benzo-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione and 2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione‒Water (1/2) |
| Journal of publication | Acta Crystallographica C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Pages of publication | 1232 - 1236 |
| a | 19.825 ± 0.005 Å |
| b | 16.714 ± 0.002 Å |
| c | 4.905 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1625.3 ± 0.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.133 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections | 0.108 |
| Weighted residual factors for significantly intense reflections | 0.039 |
| Goodness-of-fit parameter for all reflections | 1.918 |
| Goodness-of-fit parameter for significantly intense reflections | 1.219 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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