Information card for entry 2202967

Structure parameters

• Chemical name: 2-tert-Butyl-4-methyl-6-(1-piperidiniomethyl)phenol bromide
• Formula: C17 H28 Br N O
• Calculated formula: C17 H28 Br N O
• SMILES: [Br-].C1CCCC[NH+]1Cc1c(c(cc(c1)C)C(C)(C)C)O
• Title of publication: 2-<i>tert</i>-Butyl-4-methyl-6-(1-piperidiniomethyl)phenol bromide
• Authors of publication: Miao Du; Xiao-Jun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1586 - o1588
• a: 5.987 ± 0.004 Å
• b: 12.604 ± 0.008 Å
• c: 24.469 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846 ± 2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes