Information card for entry 2242591

Structure parameters

• 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 ų
• 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