Information card for entry 2242877

Structure parameters

• 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
• 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 ų
• 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