Information card for entry 7155781

Structure parameters

• Chemical name: 2014/7
• Formula: C22 H22 Cl N O4
• Calculated formula: C22 H22 Cl N O4
• SMILES: Clc1ccc(CC2=C(C(=O)OCC)[C@@](O)(N(C2=O)Cc2ccccc2)C)cc1
• 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: 13.4035 ± 0.0011 Å
• b: 28.882 ± 0.002 Å
• c: 5.1236 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1983.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No