Information card for entry 4035201

Structure parameters

• Formula: C25 H28 Cl N O6 S
• Calculated formula: C25 H28 Cl N O6 S
• SMILES: Clc1ccc([C@H](CCOS(=O)(=O)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=C2C(=O)OCC)C)cc1.Clc1ccc([C@@H](CCOS(=O)(=O)C)[C@H]2C(=O)N(Cc3ccccc3)C(=C2C(=O)OCC)C)cc1
• Title of publication: Catalytic Enantioselective C-C Bond-Forming Reactions of Deconjugated Butyrolactams: Michael Addition to α,β-Unsaturated Aldehydes and Ketones.
• Authors of publication: Singha Roy, Soumya Jyoti; Mukherjee, Santanu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12071 - 12085
• a: 11.3067 ± 0.0009 Å
• b: 9.613 ± 0.0007 Å
• c: 23.3153 ± 0.0018 Å
• α: 90°
• β: 95.179 ± 0.003°
• γ: 90°
• Cell volume: 2523.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.407
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No