Information card for entry 2230061

Structure parameters

• Chemical name: <i>rac</i>-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7- tetrahydro-2<i>H</i>-indazole
• Formula: C17 H20 N2 O2
• Calculated formula: C17 H20 N2 O2
• SMILES: O=C([C@@H]1[C@H](c2c([nH]nc2C[C@@]1(O)C)C)c1ccccc1)C.O=C([C@H]1[C@@H](c2c([nH]nc2C[C@]1(O)C)C)c1ccccc1)C
• Title of publication: <i>rac</i>-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetrahydro-2<i>H</i>-indazole
• Authors of publication: Maharramov, Abel M.; Ismiyev, Arif I.; Rashidov, Bahruz A.; Aliyev, Ilkin V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1127
• a: 18.6999 ± 0.0009 Å
• b: 5.6415 ± 0.0003 Å
• c: 28.4855 ± 0.0014 Å
• α: 90°
• β: 94.498 ± 0.001°
• γ: 90°
• Cell volume: 2995.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes