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Information card for entry 2242390
Preview
| Coordinates | 2242390.cif |
|---|---|
| Structure factors | 2242390.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 6-Methoxy-9-methyl-12-(pyridin-3-yl)-8-oxa-10,11,13,15-tetraazatetracyclo\ [7.6.1.0^2,7^.0^10,14^]hexadeca-2(7),3,5,11,13-pentaene |
|---|---|
| Chemical name | 7-Ethoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano-1,2,4]-triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine |
| Formula | C19 H19 N5 O2 |
| Calculated formula | C19 H19 N5 O2 |
| SMILES | c1ccc(cn1)c1nn2c(n1)N[C@H]1C[C@]2(C)Oc2c1cccc2OCC.c1ccc(cn1)c1nn2c(n1)N[C@@H]1C[C@@]2(C)Oc2c1cccc2OCC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 7-ethoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine |
| Authors of publication | Aydemir, Ercan; Kansiz, Sevgi; Gumus, Mustafa Kemal; Gorobets, Nikolay Yu.; Dege, Necmi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 367 - 370 |
| a | 17.1509 ± 0.0008 Å |
| b | 17.1509 ± 0.0008 Å |
| c | 11.9033 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3501.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| 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. |
2242390.cif 2242390.hkl |
| 206530 | 2018-02-21 | cif/ hkl/ Adding structures of 2242390 via cif-deposit CGI script. |
2242390.cif 2242390.hkl |
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