Information card for entry 4022917

Structure parameters

• Formula: C19 H18 Br N O4 S
• Calculated formula: C19 H18 Br N O4 S
• SMILES: Br/C(=C/C(=N\S(=O)(=O)c1ccc(cc1)C)OCC)C(=O)c1ccccc1
• Title of publication: Reaction of 2,3-Allenoates with TsNBr~2~ in the Presence of Base: A Facile Highly Stereoselective Synthesis of (1E,2E)-3-Bromo-4-oxo-N'-tosyl-2-alkenoxylimidic Acid Ethyl Esters
• Authors of publication: Ruwei Shen; Xian Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3961 - 3964
• a: 8.0289 ± 0.0009 Å
• b: 10.8466 ± 0.0012 Å
• c: 12.11 ± 0.0014 Å
• α: 108.761 ± 0.002°
• β: 93.792 ± 0.002°
• γ: 95.396 ± 0.002°
• Cell volume: 988.95 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No