Information card for entry 2229193

Structure parameters

• Chemical name: Ethyl 3,6-dihydroxy-6-methyl-4-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-indazole-5- carboxylate monohydrate
• Formula: C17 H22 N2 O5
• Calculated formula: C17 H22 N2 O5
• SMILES: Oc1n[nH]c2c1[C@H]([C@@H]([C@](O)(C2)C)C(=O)OCC)c1ccccc1.O.Oc1n[nH]c2c1[C@@H]([C@H]([C@@](O)(C2)C)C(=O)OCC)c1ccccc1.O
• Title of publication: Ethyl 3,6-dihydroxy-6-methyl-4-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-indazole-5-carboxylate monohydrate
• Authors of publication: Maharramov, Abel M.; Ismiyev, Arif I.; Rashidov, Bahruz A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o480
• a: 6.9964 ± 0.0015 Å
• b: 8.8647 ± 0.0019 Å
• c: 15.124 ± 0.004 Å
• α: 99.363 ± 0.006°
• β: 95.281 ± 0.006°
• γ: 112.271 ± 0.004°
• Cell volume: 844.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.198
• 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