Information card for entry 1504116

Structure parameters

• Chemical name: (2E)-ethyl 2-(benzoylimino)-5-methyl-1,3-oxathiole-4-carboxylate
• Formula: C14 H13 N O4 S
• Calculated formula: C14 H13 N O4 S
• SMILES: S1/C(OC(=C1C(=O)OCC)C)=N/C(=O)c1ccccc1
• Title of publication: Acyl-isothiocyanates as efficient thiocyanate transfer reagents.
• Authors of publication: Palsuledesai, Charuta C.; Murru, Siva; Sahoo, Santosh K.; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3382 - 3385
• a: 9.2571 ± 0.0006 Å
• b: 13.4283 ± 0.0007 Å
• c: 11.0755 ± 0.0006 Å
• α: 90°
• β: 94.92 ± 0.003°
• γ: 90°
• Cell volume: 1371.69 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No