Information card for entry 2242390

Structure parameters

• 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 ų
• 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