Information card for entry 2200679

Structure parameters

• Formula: C9 H10 O5 S
• Calculated formula: C9 H10 O5 S
• SMILES: c1(c(cc(C(=O)OC)s1)O)C(=O)OCC
• Title of publication: 2-Ethyl 5-methyl 3-hydroxythiophene-2,5-dicarboxylate
• Authors of publication: Coles, Simon J.; Guthmann, Holger; Hursthouse, Michael B.; Murphy, Patrick J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o976 - o977
• a: 7.6602 ± 0.0015 Å
• b: 11.12 ± 0.002 Å
• c: 12.572 ± 0.003 Å
• α: 94.09 ± 0.03°
• β: 102.64 ± 0.03°
• γ: 95.77 ± 0.03°
• Cell volume: 1034.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.2677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes