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Information card for entry 2241648
Preview
| Coordinates | 2241648.cif |
|---|---|
| Structure factors | 2241648.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 26-(4-Methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene |
|---|---|
| Formula | C30 H29 N O4 |
| Calculated formula | C30 H29 N O4 |
| SMILES | O1CCOCCOCCOc2c(c3cc(cc(c4c1cccc4)n3)c1ccc(cc1)C)cccc2 |
| Title of publication | Crystal structure of 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene |
| Authors of publication | Tran, T. Thanh Van; Anh, Le Tuan; Nguyen, Hung Huy; Truong, Hong Hieu; Soldatenkov, Anatoly T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 663 - 666 |
| a | 10.0819 ± 0.0004 Å |
| b | 10.4531 ± 0.0004 Å |
| c | 23.6016 ± 0.0009 Å |
| α | 90° |
| β | 100.607 ± 0.001° |
| γ | 90° |
| Cell volume | 2444.8 ± 0.16 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241648.cif 2241648.hkl |
| 182042 | 2016-04-13 | cif/ hkl/ Adding structures of 2241648 via cif-deposit CGI script. |
2241648.cif 2241648.hkl |
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Users of the data should acknowledge the original authors of the
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