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Information card for entry 2022544
Preview
| Coordinates | 2022544.cif |
|---|---|
| Structure factors | 2022544.hkl |
| Original IUCr paper | HTML |
| Common name | 9,10,20,21-Tetrahydro-5,14-(ethanooxyethano)dibenzo[<i>e</i>,<i>q</i>][1,4,10,13,7,16]tetraoxadiazacyclooctadecine-6,13-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(17),13,15-hexaene-19,26-dione |
| Formula | C24 H28 N2 O7 |
| Calculated formula | C24 H28 N2 O7 |
| SMILES | O1c2c(N3CCOCCN(c4c(OCC1)cccc4)C(=O)COCCOCC3=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 | 16.208 ± 0.008 Å |
| b | 14.849 ± 0.008 Å |
| c | 18.052 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4345 ± 4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.1726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2022544.cif 2022544.hkl |
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Users of the data should acknowledge the original authors of the
structural data.