Information card for entry 2237992

Structure parameters

• Common name: N,N-dimethyldehydroabietylamine hydrochloride ethanol solvate
• Chemical name: 1-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-<i>N</i>,<i>N</i>-dimethylmethanaminium chloride ethanol monosolvate
• Formula: C24 H42 Cl N O
• Calculated formula: C24 H42 Cl N O
• SMILES: [Cl-].[C@]1(CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C)(C)C[NH+](C)C.OCC
• Title of publication: <i>N</i>,<i>N</i>-Dimethyldehydroabietylammonium chloride ethanol monosolvate
• Authors of publication: Huang, Xiu-Zhi; Rao, Xiao-Ping; Cui, Yan-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o959
• a: 6.056 ± 0.0012 Å
• b: 10.963 ± 0.002 Å
• c: 18.554 ± 0.004 Å
• α: 90°
• β: 98.62 ± 0.03°
• γ: 90°
• Cell volume: 1217.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes