Information card for entry 2242734

Structure parameters

• Common name: Carboxine Form II
• Chemical name: 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
• Formula: C12 H13 N O2 S
• Calculated formula: C12 H13 N O2 S
• SMILES: S1C(=C(OCC1)C)C(=O)Nc1ccccc1
• Title of publication: Two polymorphic forms of the oxathiin systemic fungicide active carboxine
• Authors of publication: Frampton, Christopher S.; Frampton, Eleanor S.; Thomson, Paul A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1741 - 1745
• a: 9.6424 ± 0.0002 Å
• b: 11.4059 ± 0.0003 Å
• c: 21.6672 ± 0.0005 Å
• α: 90°
• β: 94.711 ± 0.002°
• γ: 90°
• Cell volume: 2374.91 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes