Information card for entry 8106402

Structure parameters

• Formula: C17 H21 Br N2 O2
• Calculated formula: C17 H21 Br N2 O2
• SMILES: [Br-].c1(cccc2c1n1c(cc2)c[n+](c1)CCO)OCCCC
• Title of publication: The crystal structure of 9-butoxy-2-(hydroxymethyl)-2H-imidazo[1,5-a]quinolin-10-ium bromide, C17H21O2N2Br
• Authors of publication: Bo, Zhao; Shilu, Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 6
• Pages of publication: 1069 - 1070
• a: 20.179 ± 0.012 Å
• b: 10.902 ± 0.007 Å
• c: 15.026 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3306 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No