Information card for entry 2200179

Structure parameters

• Chemical name: 6-(1H-1,2,3-Benzotriazol-1-yl)-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline
• Formula: C17 H16 N4
• Calculated formula: C17 H16 N4
• SMILES: C1CN2CCC(c3cccc1c23)n1nnc2ccccc12
• Title of publication: 6-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-1,2,5,6-tetrahydro-4<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinoline
• Authors of publication: Quesada, Antonio; Cannon, Debbie; Quiroga, Jairo; .; Insuasty, Braulio; Abonia, Rodrigo; Albornoz, Andrea; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o178 - o179
• a: 10.7112 ± 0.0003 Å
• b: 10.8297 ± 0.0003 Å
• c: 23.6321 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2741.3 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes