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Information card for entry 2241999
Preview
| Coordinates | 2241999.cif |
|---|---|
| Structure factors | 2241999.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 22,24,25-Trimethyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaen-23-one |
|---|---|
| Formula | C24 H29 N O4 |
| Calculated formula | C24 H29 N O4 |
| SMILES | [C@H]12c3ccccc3OCCOCCOc3c([C@@H](N2C)[C@H](C(=O)[C@H]1C)C)cccc3 |
| Title of publication | Crystal structure of 22,24,25-trimethyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaen-23-one |
| Authors of publication | Nguyen, Van Tuyen; Truong, Hong Hieu; Le, Tuan Anh; Soldatenkov, Anatoly T.; Thi, Tuyet Anh Dang; Tran, Thi Thanh Van; Esina, Natalia Ya.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 118 - 121 |
| a | 8.1468 ± 0.0005 Å |
| b | 20.3402 ± 0.0011 Å |
| c | 12.0155 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1991.1 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.076 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
2241999.cif 2241999.hkl |
| 189996 | 2017-01-07 | cif/ hkl/ Adding structures of 2241999 via cif-deposit CGI script. |
2241999.cif 2241999.hkl |
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