Information card for entry 2207858

Structure parameters

• Chemical name: 2-(Methoxycarbonyl)-4-methylthiophen-3-aminium chloride monohydrate
• Formula: C7 H12 Cl N O3 S
• Calculated formula: C7 H12 Cl N O3 S
• SMILES: [Cl-].s1c(c(c(c1)C)[NH3+])C(=O)OC.O
• Title of publication: 2-(Methoxycarbonyl)-4-methylthiophen-3-aminium chloride monohydrate: the first crystal structure of a 3-aminothiophene-2-carboxylic acid ester
• Authors of publication: Sopková-de Oliveira Santos, Jana; Lancelot, Jean-Charles; Rault, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o182 - o184
• a: 7.1872 ± 0.0008 Å
• b: 7.562 ± 0.001 Å
• c: 10.9203 ± 0.0013 Å
• α: 107.887 ± 0.01°
• β: 97.596 ± 0.01°
• γ: 106.276 ± 0.009°
• Cell volume: 526.49 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes