Information card for entry 2206937

Structure parameters

• Chemical name: Dimethyl 1-{4-[4,5-bis(methoxycarbonyl)-1,2,3-triazol-1- ylmethylcarbonyl]phenyl}-1H-pyrazole-3,4-dicarboxylate
• Formula: C21 H19 N5 O9
• Calculated formula: C21 H19 N5 O9
• SMILES: n1(nc(c(c1)C(=O)OC)C(=O)OC)c1ccc(cc1)C(=O)Cn1nnc(c1C(=O)OC)C(=O)OC
• Title of publication: Dimethyl 1-{4-[4,5-bis(methoxycarbonyl)-1,2,3-triazol-1-ylmethylcarbonyl]phenyl}-1<i>H</i>-pyrazole-3,4-dicarboxylate
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Michael Bolte; Hunnur, Raveendra K.; Bharati Badami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3482 - o3484
• a: 12.0798 ± 0.0012 Å
• b: 8.55 ± 0.0006 Å
• c: 21.424 ± 0.002 Å
• α: 90°
• β: 90.07 ± 0.009°
• γ: 90°
• Cell volume: 2212.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes