Information card for entry 4022918

Structure parameters

• Formula: C24 H22 Br N O4 S
• Calculated formula: C24 H22 Br N O4 S
• SMILES: BrC1=C(C(=O)N(S(=O)(=O)c2ccc(cc2)C)C1(OCC)c1cccc2c1cccc2)C
• 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: 8.8562 ± 0.0015 Å
• b: 18.118 ± 0.003 Å
• c: 14.055 ± 0.002 Å
• α: 90°
• β: 99.855 ± 0.003°
• γ: 90°
• Cell volume: 2221.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1057
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No