Information card for entry 1543779

Structure parameters

• Formula: C15 H16 N2 O4 S
• Calculated formula: C15 H16 N2 O4 S
• SMILES: s1c(nc(=O)c(O)c1)c1c(NC(=O)OC(C)(C)C)cccc1
• Title of publication: One-Pot Synthesis of 5-Hydroxy-4H-1,3-thiazin-4-ones: Structure Revision, Synthesis, and NMR Shift Dependence of Thiasporine A.
• Authors of publication: Seitz, Tobias; Fu, Peng; Haut, Franz-Lucas; Adam, Lutz; Habicht, Marija; Lentz, Dieter; MacMillan, John B.; Christmann, Mathias
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3070 - 3073
• a: 9.9165 ± 0.0014 Å
• b: 12.3529 ± 0.0018 Å
• c: 13.2009 ± 0.0019 Å
• α: 106.393 ± 0.004°
• β: 94.388 ± 0.004°
• γ: 95.96 ± 0.004°
• Cell volume: 1533.4 ± 0.4 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: 0.0441
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No