Information card for entry 4037137

Structure parameters

• Chemical name: N-((1-(tert-butyl)-1H-tetrazol-5-yl)(2-chloroquinolin-3-yl)methyl)aniline
• Formula: C21 H21 Cl N6
• Calculated formula: C21 H21 Cl N6
• SMILES: Clc1nc2c(cc1C(Nc1ccccc1)c1n(nnn1)C(C)(C)C)cccc2
• Title of publication: Multicomponent One-Pot Synthesis of 3-Tetrazolyl and 3-Imidazo[1,2-a]pyridin Tetrazolo[1,5-a]quinolines.
• Authors of publication: Unnamatla, M. V. Basavanag; Islas-Jácome, Alejandro; Quezada-Soto, Andrea; Ramírez-López, Sandra C; Flores-Álamo, Marcos; Gámez-Montaño, Rocío
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10576 - 10583
• a: 11.8431 ± 0.0007 Å
• b: 16.1181 ± 0.0009 Å
• c: 10.8078 ± 0.0005 Å
• α: 90°
• β: 93.181 ± 0.005°
• γ: 90°
• Cell volume: 2059.9 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0636
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0335
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No