Information card for entry 2211518

Structure parameters

• Chemical name: 5,5a-Diallyl-5,5a,13,14-tetrahydro-12H-di-1,3- benzimidazolo[1,2-a;1',2'-c][1,4]diazepine
• Formula: C23 H24 N4
• Calculated formula: C23 H24 N4
• SMILES: n1c2n(c3c1cccc3)CCCN1c3ccccc3N(C21CC=C)CC=C
• Title of publication: 5,5a-Diallyl-5,5a,13,14-tetrahydro-12<i>H</i>-di-1,3-benzimidazolo[1,2-<i>a</i>;1',2'-<i>c</i>][1,4]diazepine
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Ülkü Yılmaz; Hasan Küçükbay; Vickie McKee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5697 - o5698
• a: 25.181 ± 0.0013 Å
• b: 8.304 ± 0.005 Å
• c: 8.878 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1856 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes