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Information card for entry 2242877
Preview
Coordinates | 2242877.cif |
---|---|
Structure factors | 2242877.hkl |
Original paper (by DOI) | HTML |
Chemical name | 7-Methoxy-5-methyl-2-(pyridin-4-yl)-11,12-dihydro-5<i>H</i>-5,11-methanobenzo[<i>g</i>][1,2,4]triazolo[1,5-<i>c</i>][1,3,5]oxadiazocine |
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Formula | C18 H17 N5 O2 |
Calculated formula | C18 H17 N5 O2 |
SMILES | O1c2c(OC)cccc2[C@H]2Nc3nc(nn3[C@@]1(C2)C)c1ccncc1.O1c2c(OC)cccc2[C@@H]2Nc3nc(nn3[C@]1(C2)C)c1ccncc1 |
Title of publication | Crystal structure and Hirshfeld surface analysis of two 5,11-methanobenzo[<i>g</i>][1,2,4]triazolo[1,5-<i>c</i>][1,3,5]oxadiazocine derivatives |
Authors of publication | Gumus, Mustafa Kemal; Kansiz, Sevgi; Yuksektepe Ataol, Cigdem; Dege, Necmi; Fritsky, Igor O. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 4 |
Pages of publication | 492 - 498 |
a | 11.2814 ± 0.0006 Å |
b | 12.6299 ± 0.0006 Å |
c | 22.0008 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3134.7 ± 0.3 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1412 |
Residual factor for significantly intense reflections | 0.0385 |
Weighted residual factors for significantly intense reflections | 0.0559 |
Weighted residual factors for all reflections included in the refinement | 0.0725 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.798 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2242877.html
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Users of the data should acknowledge the original authors of the
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