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Information card for entry 2242591
Preview
| Coordinates | 2242591.cif |
|---|---|
| Structure factors | 2242591.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 7-Methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine |
|---|---|
| Chemical name | 6-Methoxy-9-methyl-12-phenyl-8-oxa-10,11,13,15-tetraazatetracyclo[7.6.1.0^2,7^.0^10,14^]hexadeca-2(7),3,5,11,13-pentaene |
| Formula | C19 H18 N4 O2 |
| Calculated formula | C19 H18 N4 O2 |
| SMILES | O1c2c([C@H]3Nc4n(nc(n4)c4ccccc4)[C@]1(C)C3)cccc2OC.O1c2c([C@@H]3Nc4n(nc(n4)c4ccccc4)[C@]1(C3)C)cccc2OC |
| Title of publication | Hirshfeld surface analysis and crystal structure of 7-methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine |
| Authors of publication | Gumus, Mustafa Kemal; Kansiz, Sevgi; Dege, Necmi; Kalibabchuk, Valentina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1211 - 1214 |
| a | 13.9787 ± 0.0009 Å |
| b | 21.5654 ± 0.0012 Å |
| c | 11.6625 ± 0.0008 Å |
| α | 90° |
| β | 111.639 ± 0.005° |
| γ | 90° |
| Cell volume | 3268 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| 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. |
2242591.cif 2242591.hkl |
| 209716 | 2018-08-15 | cif/ hkl/ Adding structures of 2242591 via cif-deposit CGI script. |
2242591.cif 2242591.hkl |
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