Information card for entry 1552148

Structure parameters

• Formula: C29 H31 Cl N2 O3 S
• Calculated formula: C29 H31 Cl N2 O3 S
• SMILES: S(=O)(=O)(N1CCC(/C=C(/N(C(=O)C)Cc2ccccc2)c2ccc(Cl)cc2)CC1)c1ccc(cc1)C
• Title of publication: Photoredox-Catalyzed Stereoselective Alkylation of Enamides with N-Hydroxyphthalimide Esters via Decarboxylative Cross-Coupling Reactions
• Authors of publication: Guo, Jing-Yu; Zhang, Ze-Yu; Guan, Ting; Mao, Lei-Wen; Ban, Qian; ZHAO, KAI; Loh, Teck-Peng
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.6862 ± 0.0013 Å
• b: 27.986 ± 0.003 Å
• c: 10.6712 ± 0.0013 Å
• α: 90°
• β: 118.639 ± 0.004°
• γ: 90°
• Cell volume: 2800.9 ± 0.6 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No