Information card for entry 2203739

Structure parameters

• Chemical name: Dimethyl 1-(7-acetoxy-4-methyl-2-oxo-2H-chromen-8-ylmethyl)-1H-pyrazole- 3,4-dicarboxylate
• Formula: C20 H18 N2 O8
• Calculated formula: C20 H18 N2 O8
• SMILES: o1c(=O)cc(c2ccc(OC(=O)C)c(Cn3nc(c(c3)C(=O)OC)C(=O)OC)c12)C
• Title of publication: Dimethyl 1-(7-acetoxy-4-methyl-2-oxo-2<i>H</i>-chromen-8-ylmethyl)-1<i>H</i>-pyrazole-3,4-dicarboxylate
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Shinge, Prashant S.; Badami, Bharati; Ravikumar, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o961 - o963
• a: 23.1233 ± 0.0017 Å
• b: 12.7597 ± 0.0009 Å
• c: 15.2076 ± 0.0011 Å
• α: 90°
• β: 116.032 ± 0.001°
• γ: 90°
• Cell volume: 4031.7 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes