Information card for entry 2203023

Structure parameters

• Chemical name: Methyl 3-(2-oxobenzothiazoline-3-yl)propanoate
• Formula: C11 H11 N O3 S
• Calculated formula: C11 H11 N O3 S
• SMILES: s1c2ccccc2n(c1=O)CCC(=O)OC
• Title of publication: Methyl 3-(2-oxobenzothiazolin-3-yl)propanoate
• Authors of publication: Ersanlı, Cem Cüneyt; Dündar, Yasemin; Sarı, Uǧur; Noyanalpan, Ningur; Odabas̨oǧlu, Mustafa; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1604 - o1606
• a: 7.9109 ± 0.0013 Å
• b: 8.386 ± 0.003 Å
• c: 16.4898 ± 0.0016 Å
• α: 90°
• β: 93.645 ± 0.012°
• γ: 90°
• Cell volume: 1091.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes