Information card for entry 1550556

Structure parameters

• Chemical name: N-vBX
• Formula: C25 H26 I N O6 S
• Calculated formula: C25 H26 I N O6 S
• SMILES: [I]1(OC(=O)c2c1cccc2)/C=C(\N(S(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1)C.OC
• Title of publication: Stereoselective Synthesis of Alkyl-, Aryl-, Vinyl- and Alkynyl-Substituted Z- Enamides and Enol Ethers
• Authors of publication: Caramenti, Paola; Declas, Nina; Tessier, Romain; Wodrich, Matthew D.; Waser, Jerome
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.0732 ± 0.0003 Å
• b: 30.9671 ± 0.0009 Å
• c: 10.1196 ± 0.0004 Å
• α: 90°
• β: 97.056 ± 0.004°
• γ: 90°
• Cell volume: 2510.78 ± 0.16 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 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: 0.0796
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No