Information card for entry 2242876

Structure parameters

• Chemical name: 9-Bromo-2,5-dimethyl-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: C13 H13 Br N4 O
• Calculated formula: C13 H13 Br N4 O
• SMILES: Brc1cc2c(O[C@@]3(n4nc(nc4N[C@H]2C3)C)C)cc1.Brc1cc2c(O[C@]3(n4nc(nc4N[C@@H]2C3)C)C)cc1
• 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: 6.1446 ± 0.0006 Å
• b: 9.7407 ± 0.0008 Å
• c: 11.6801 ± 0.0011 Å
• α: 109.657 ± 0.007°
• β: 92.325 ± 0.008°
• γ: 91.664 ± 0.007°
• Cell volume: 657.13 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes