Information card for entry 2208037

Structure parameters

• Chemical name: 3,t-6-Dihydroxy-t-5-methoxycarbonyl-c-6-methyl-r-4-phenyl-4,5,6,7-tetrahydro- 1H-indazole
• Formula: C16 H18 N2 O4
• Calculated formula: C16 H18 N2 O4
• SMILES: Oc1n[nH]c2C[C@@](O)([C@H]([C@H](c3ccccc3)c12)C(=O)OC)C.Oc1n[nH]c2C[C@](O)([C@@H]([C@@H](c3ccccc3)c12)C(=O)OC)C
• Title of publication: 3,<i>t</i>-6-Dihydroxy-<i>t</i>-5-methoxycarbonyl-<i>c</i>-6-methyl-<i>r</i>-4-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-indazole
• Authors of publication: Hema, R.; Parthasarathi, V.; Ravikumar, K.; Sridhar, B.; Pandiarajan, K
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o656 - o658
• a: 9.3871 ± 0.0004 Å
• b: 14.7295 ± 0.0006 Å
• c: 21.6478 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2993.2 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes