Information card for entry 7155780

Structure parameters

• Formula: C28 H26 Cl N O3 S
• Calculated formula: C28 H26 Cl N O3 S
• SMILES: Clc1ccc(cc1)C[C@@]1(Sc2ccccc2)C(=O)N(Cc2ccccc2)C(=C1C(=O)OCC)C
• 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: 8.373 ± 0.004 Å
• b: 11.816 ± 0.005 Å
• c: 25.567 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2529 ± 2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0988
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No