Information card for entry 2209417

Structure parameters

• Common name: Salicifoline chloride
• Chemical name: 2-(3-Hydroxy-4-methoxyphenyl)-N,N,N-trimethylethanaminium chloride
• Formula: C12 H20 Cl N O2
• Calculated formula: C12 H20 Cl N O2
• SMILES: c1(c(cc(cc1)CC[N+](C)(C)C)O)OC.[Cl-]
• Title of publication: 2-(3-Hydroxy-4-methoxyphenyl)-<i>N</i>,<i>N</i>,<i>N</i>-trimethylethanaminium chloride
• Authors of publication: Efdi, Mai; Koketsu, Mamoru; Ebihara, Masahiro; Ishihara, Hideharu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2993 - o2994
• a: 9.758 ± 0.005 Å
• b: 11.686 ± 0.006 Å
• c: 11.253 ± 0.006 Å
• α: 90°
• β: 90.18 ± 0.007°
• γ: 90°
• Cell volume: 1283.2 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0949
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes