Information card for entry 2212500

Structure parameters

• Chemical name: 6-Hydroxy-1-(4-hydroxybenzyl)-7-methoxy-2,2-dimethyl-1,2,3,4- tetrahydroisoquinolinium thiocyanate
• Formula: C20 H24 N2 O3 S
• Calculated formula: C20 H24 N2 O3 S
• SMILES: c1c(ccc(O)c1)CC1[N+](CCc2cc(c(cc12)OC)O)(C)C.[S-]C#N
• Title of publication: 6-Hydroxy-1-(4-hydroxybenzyl)-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolinium thiocyanate
• Authors of publication: Yang, Jian; Zhao, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1262 - o1263
• a: 13.8059 ± 0.0018 Å
• b: 9.7744 ± 0.0013 Å
• c: 14.1049 ± 0.0018 Å
• α: 90°
• β: 104.938 ± 0.002°
• γ: 90°
• Cell volume: 1839.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes