Information card for entry 1543407

Structure parameters

• Formula: C15 H17 Br N2 O4 S
• Calculated formula: C15 H17 Br N2 O4 S
• SMILES: BrCC1(SC(=NC1=O)c1c(NC(=O)OC(C)(C)C)cccc1)O
• 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: 15.0538 ± 0.0006 Å
• b: 6.7288 ± 0.0003 Å
• c: 16.4896 ± 0.0007 Å
• α: 90°
• β: 97.322 ± 0.002°
• γ: 90°
• Cell volume: 1656.68 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No