Information card for entry 2226571

Structure parameters

• Chemical name: <i>rac</i>-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-2<i>H</i>-4,5,6,7- tetrahydroindazol-1-ium chloride
• Formula: C17 H21 Cl N2 O2
• Calculated formula: C17 H21 Cl N2 O2
• SMILES: [Cl-].O[C@]1([C@H]([C@H](c2ccccc2)c2c([nH][nH+]c2C1)C)C(=O)C)C.[Cl-].O[C@@]1([C@@H]([C@@H](c2ccccc2)c2c([nH][nH+]c2C1)C)C(=O)C)C
• Title of publication: <i>rac</i>-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-2<i>H</i>-4,5,6,7-tetrahydroindazol-1-ium chloride
• Authors of publication: Maharramov, Abel M.; Ismiyev, Arif I.; Rashidov, Bahruz A.; Askerov, Rizvan K.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1848
• a: 6.9661 ± 0.0003 Å
• b: 8.3527 ± 0.0004 Å
• c: 15.6739 ± 0.0007 Å
• α: 88.145 ± 0.001°
• β: 87.385 ± 0.001°
• γ: 67.882 ± 0.001°
• Cell volume: 843.89 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes