Information card for entry 2237351

Structure parameters

• Chemical name: <i>rac</i>-1-[6-Hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-4,5,6,7- tetrahydro-2<i>H</i>-indazol-5-yl]ethanone
• Formula: C18 H22 N2 O3
• Calculated formula: C18 H22 N2 O3
• SMILES: O[C@]1(Cc2n[nH]c(c2[C@@H]([C@H]1C(=O)C)c1ccc(OC)cc1)C)C.O[C@@]1(Cc2n[nH]c(c2[C@H]([C@@H]1C(=O)C)c1ccc(OC)cc1)C)C
• Title of publication: <i>rac</i>-1-[6-Hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-2<i>H</i>-indazol-5-yl]ethanone
• Authors of publication: Potekhin, Konstantin A.; Askerov, Rizvan K.; Hajiyeva, Kushvar E.; Gadirova, Narmina A.; Nazarov, Shahkaram I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o243
• a: 18.3693 ± 0.0014 Å
• b: 5.6971 ± 0.0004 Å
• c: 16.3049 ± 0.0012 Å
• α: 90°
• β: 109.526 ± 0.001°
• γ: 90°
• Cell volume: 1608.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.091
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes