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Information card for entry 2243549
Preview
| Coordinates | 2243549.cif |
|---|---|
| Structure factors | 2243549.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,7-Dimethyl-5a,6,11a,12-tetrahydrobenzo[<i>b</i>]benzo[5,6][1,4]oxazino[2,3-<i>e</i>][1,4]oxazine |
|---|---|
| Formula | C16 H16 N2 O2 |
| Calculated formula | C16 H16 N2 O2 |
| SMILES | Cc1cccc2c1N[C@@H]1[C@H](O2)Nc2c(C)cccc2O1.Cc1cccc2c1N[C@H]1[C@@H](O2)Nc2c(C)cccc2O1 |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of 1,7-dimethyl-5a,6,11a,12-tetrahydrobenzo[<i>b</i>]benzo[5,6][1,4]oxazino[2,3-<i>e</i>][1,4]oxazine |
| Authors of publication | Çınar, Emine Berrin; Yeşilbağ, Semanur; Doğan, Onur Erman; Ağar, Erbil; Dege, Necmi; Saif, Eiad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| Pages of publication | 1472 - 1475 |
| a | 24.798 ± 0.003 Å |
| b | 4.7133 ± 0.0004 Å |
| c | 11.533 ± 0.0014 Å |
| α | 90° |
| β | 106.751 ± 0.009° |
| γ | 90° |
| Cell volume | 1290.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1182 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.884 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255478 (current) | 2020-08-20 | cif/ hkl/ Adding structures of 2243549 via cif-deposit CGI script. |
2243549.cif 2243549.hkl |
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