Information card for entry 7155779

Structure parameters

• Formula: C28 H26 Cl N O3 Se
• Calculated formula: C28 H26 Cl N O3 Se
• SMILES: [Se]([C@]1(C(=C(N(Cc2ccccc2)C1=O)C)C(=O)OCC)Cc1ccc(Cl)cc1)c1ccccc1
• Title of publication: “On water” catalytic enantioselective sulfenylation of deconjugated butyrolactams
• Authors of publication: Singha Roy, Soumya Jyoti; Mukherjee, Santanu
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.269 ± 0.005 Å
• b: 16.049 ± 0.005 Å
• c: 18.529 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2459 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No