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Information card for entry 2242039
Preview
| Coordinates | 2242039.cif |
|---|---|
| Structure factors | 2242039.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,10-Dimethoxy-13-methyl-6<i>H</i>,12<i>H</i>-6,12-epiminodibenzo[<i>b</i>,<i>f</i>][1,5]dioxocine |
|---|---|
| Formula | C17 H17 N O4 |
| Calculated formula | C17 H17 N O4 |
| SMILES | CN1[C@H]2c3c(O[C@@H]1c1c(O2)c(ccc1)OC)c(ccc3)OC.CN1[C@@H]2c3c(O[C@H]1c1c(O2)c(ccc1)OC)c(ccc3)OC |
| Title of publication | Crystal structure of 4,10-dimethoxy-13-methyl-6<i>H</i>,12<i>H</i>-6,12-epiminodibenzo[<i>b</i>,<i>f</i>][1,5]dioxocine |
| Authors of publication | Kasyanova, Katerina V.; Kokozay, Vladimir N.; Buvaylo, Elena A.; Vassilyeva, Olga Yu.; Skelton, Brian W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 410 - 412 |
| a | 6.9956 ± 0.0005 Å |
| b | 8.8589 ± 0.0006 Å |
| c | 12.0938 ± 0.0009 Å |
| α | 93.98 ± 0.006° |
| β | 106.603 ± 0.007° |
| γ | 102.133 ± 0.006° |
| Cell volume | 695.46 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242039.cif 2242039.hkl |
| 192754 | 2017-03-02 | cif/ hkl/ Adding structures of 2242039 via cif-deposit CGI script. |
2242039.cif 2242039.hkl |
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Users of the data should acknowledge the original authors of the
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