Information card for entry 2212449

Structure parameters

• Common name: ranelic acid tetraethyl ester
• Chemical name: 5-[bis(ethoxycarbonylmethyl)amino]-4-cyano-2-ethoxycarbonyl- 3-thiophenepropionate
• Formula: C20 H26 N2 O8 S
• Calculated formula: C20 H26 N2 O8 S
• SMILES: s1c(N(CC(=O)OCC)CC(=O)OCC)c(c(c1C(=O)OCC)CC(=O)OCC)C#N
• Title of publication: The ethyl tetraester of ranelic acid
• Authors of publication: Wei, Hong-Tao; Ji, Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1341 - o1343
• a: 8.725 ± 0.003 Å
• b: 11.422 ± 0.004 Å
• c: 11.475 ± 0.004 Å
• α: 99.428 ± 0.006°
• β: 99.354 ± 0.008°
• γ: 95.424 ± 0.006°
• Cell volume: 1104.5 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes