Information card for entry 2213872

Structure parameters

• Chemical name: methyl 2-(thiazol-2-ylcarbamoyl)benzoate
• Formula: C12 H10 N2 O3 S
• Calculated formula: C12 H10 N2 O3 S
• SMILES: s1ccnc1NC(=O)c1ccccc1C(=O)OC
• Title of publication: Methyl 2-[<i>N</i>-(thiazol-2-yl)carbamoyl]benzoate
• Authors of publication: Liang, Zu-Pei; Li, Jian; Wan, Ai-Yu; Wang, Hui-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2819
• a: 14.921 ± 0.007 Å
• b: 8.885 ± 0.005 Å
• c: 18.954 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes