Information card for entry 1534109

Structure parameters

• Formula: C14 H11 N O S
• Calculated formula: C14 H11 N O S
• SMILES: S1C(=NOC1c1ccccc1)c1ccccc1
• Title of publication: Synthesis of 1,4,2-Oxathiazoles via Oxidative Cyclization of Thiohydroximic Acids.
• Authors of publication: Lemercier, Bérénice C; Pierce, Joshua G.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4542 - 4545
• a: 5.9946 ± 0.0002 Å
• b: 7.961 ± 0.0002 Å
• c: 12.7201 ± 0.0004 Å
• α: 85.167 ± 0.002°
• β: 84.614 ± 0.002°
• γ: 73.532 ± 0.002°
• Cell volume: 578.51 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No