Information card for entry 2225596

Structure parameters

• Chemical name: Ethyl 4-(3-chlorophenyl)-3,6-dihydroxy-6-methyl-2-(2-pyridyl)-4,5,6,7- tetrahydroindazole-5-carboxylate
• Formula: C22 H22 Cl N3 O4
• Calculated formula: C22 H22 Cl N3 O4
• SMILES: [C@@H]1([C@@](Cc2c([C@@H]1c1cc(ccc1)Cl)c(n(c1ccccn1)n2)O)(C)O)C(=O)OCC.[C@H]1([C@](Cc2c([C@H]1c1cc(ccc1)Cl)c(n(c1ccccn1)n2)O)(C)O)C(=O)OCC
• Title of publication: Ethyl 4-(3-chlorophenyl)-3,6-dihydroxy-6-methyl-2-(2-pyridyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
• Authors of publication: Amirthaganesan, S.; Aridoss, G.; D.Gayathri; Park, Keun Soo; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o861
• a: 8.585 ± 0.005 Å
• b: 9.053 ± 0.003 Å
• c: 14.884 ± 0.003 Å
• α: 94.68 ± 0.02°
• β: 90.19 ± 0.02°
• γ: 115.66 ± 0.03°
• Cell volume: 1038.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes