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Information card for entry 2022545
Preview
| Coordinates | 2022545.cif |
|---|---|
| Structure factors | 2022545.hkl |
| Original IUCr paper | HTML |
| Common name | 6,7,9,10,12,13,20,21-Octahydro-5,14-(ethanooxyethano)dibenzo[<i>e</i>,<i>q</i>]-[1,4,10,13,7,16]tetraoxadiazacyclooctadecine-23,27-dione |
|---|---|
| Chemical name | 8,11,21,24,29-pentaoxa-1,18-diazatetracyclo[16.8.5.0^2,7^.0^12,17^]hentriaconta-2,4,6,12,14,16-hexaene-27,31-dione |
| Formula | C24 H28 N2 O7 |
| Calculated formula | C24 H28 N2 O7 |
| SMILES | O1c2c(N3CCOCCOCCN(c4c(OCC1)cccc4)C(=O)COCC3=O)cccc2 |
| Title of publication | Synthesis and structures of three benzoannelated macrobicyclic diamides |
| Authors of publication | Smith, Gary L. N.; Taylor, Richard W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 3 |
| a | 7.6238 ± 0.0007 Å |
| b | 23.318 ± 0.002 Å |
| c | 12.655 ± 0.0012 Å |
| α | 90° |
| β | 100.677 ± 0.0014° |
| γ | 90° |
| Cell volume | 2210.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0412 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272960 (current) | 2022-02-15 | cif/ hkl/ Adding structures of 2022543, 2022544, 2022545 via cif-deposit CGI script. |
2022545.cif 2022545.hkl |
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Users of the data should acknowledge the original authors of the
structural data.