Information card for entry 2009898

Structure parameters

• Formula: C15 H18 Cl3 N3 O8
• Calculated formula: C15 H18 Cl3 N3 O8
• SMILES: n1(nc(c(c1C(=O)OCC)C(=O)OC)C(=O)OC)C(NC(=O)OCC)C(Cl)(Cl)Cl
• Title of publication: 3,4-Diméthoxycarbonyl-5-éthoxycarbonyl-1-(2,2,2-trichloro-1-éthoxycarbonylaminoéthyl)pyrazole, C~15~H~18~Cl~3~N~3~O~8~
• Authors of publication: Rodier, N.; Bellaissaoui, A.; Morpain, C.; Laude, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1171 - 1173
• a: 35.636 ± 0.007 Å
• b: 8.127 ± 0.003 Å
• c: 14.597 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4227 ± 2 ų
• Cell temperature: 294 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 1.457
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKᾱ
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No