Information card for entry 2200920

Structure parameters

• Chemical name: 1-(2-Methyl-2,3-dihydro-indol-1-ylmethyl)-1H-benzotriazole
• Formula: C16 H16 N4
• Calculated formula: C16 H16 N4
• SMILES: n1(nnc2ccccc12)CN1C(C)Cc2ccccc12
• Title of publication: 1-(2-Methyl-2,3-dihydroindol-1-ylmethyl)-1<i>H</i>-benzotriazole
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Abonia, Rodrigo; Albornoz, Andrea
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o55 - o56
• a: 7.566 ± 0.0003 Å
• b: 17.7842 ± 0.0008 Å
• c: 10.2284 ± 0.0004 Å
• α: 90°
• β: 104.689 ± 0.003°
• γ: 90°
• Cell volume: 1331.3 ± 0.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes