Information card for entry 2204206

Structure parameters

• Chemical name: 4a-Hydroxy-2,3,8a-trimethyl-6-oxo-8-phenylperhydroisoquinolinium chloride
• Formula: C18 H26 Cl N O2
• Calculated formula: C18 H26 Cl N O2
• SMILES: [Cl-].O=C1C[C@H]([C@]2([C@@](O)(C1)C[C@H]([NH+](C2)C)C)C)c1ccccc1.[Cl-].O=C1C[C@@H]([C@@]2([C@](O)(C1)C[C@@H]([NH+](C2)C)C)C)c1ccccc1
• Title of publication: 4a-Hydroxy-2,3,8a-trimethyl-6-oxo-8-phenylperhydroisoquinolinium chloride
• Authors of publication: Kostochka, Mickael L.; Lezina, Valentina P.; Stash, Adam I.; Vatsadze, Sergey Z.; Zyk, Nikolay V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1472 - o1473
• a: 15.149 ± 0.003 Å
• b: 9.339 ± 0.002 Å
• c: 12.227 ± 0.002 Å
• α: 90°
• β: 106.87 ± 0.03°
• γ: 90°
• Cell volume: 1655.4 ± 0.6 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: 0.0448
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes