Information card for entry 2234915

Structure parameters

• Chemical name: Methyl 2-(thiophene-2-carboxamido)benzoate
• Formula: C13 H11 N O3 S
• Calculated formula: C13 H11 N O3 S
• SMILES: s1cccc1C(=O)Nc1ccccc1C(=O)OC
• Title of publication: Methyl 2-(thiophene-2-carboxamido)benzoate
• Authors of publication: Singh, Durga Prasad; Pratap, Seema; Butcher, Ray J.; Gupta, Sushil K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1765
• a: 19.2845 ± 0.0004 Å
• b: 3.86753 ± 0.00008 Å
• c: 15.643 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166.71 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes