Information card for entry 1573320

Structure parameters

• Chemical name: 1-(1-Chloroethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolinium chloride
• Formula: C13 H19 Cl2 N O2
• Calculated formula: C13 H19 Cl2 N O2
• SMILES: Cl[C@H]([C@H]1[NH2+]CCc2cc(OC)c(OC)cc12)C.[Cl-].Cl[C@@H]([C@@H]1[NH2+]CCc2cc(OC)c(OC)cc12)C.[Cl-]
• Authors of publication: Urunbaeva, Ziroat E.; Turgunov, Kambarali K.; Saidov, Abdusalom Sh; Vinogradova, Valentina I.
• Journal of publication: Acta Crystallographica, Section E: Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 1322 - 1325
• a: 16.1298 ± 0.0003 Å
• b: 12.3736 ± 0.0003 Å
• c: 7.46745 ± 0.00016 Å
• α: 90°
• β: 100.19 ± 0.002°
• γ: 90°
• Cell volume: 1466.87 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No