Information card for entry 4035204

Structure parameters

• Formula: C24 H24 Cl N O3
• Calculated formula: C24 H24 Cl N O3
• SMILES: Clc1ccc(cc1)[C@H]1c2c(C(=O)OCC)c(n(Cc3ccccc3)c2OCC1)C
• 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: 5.3829 ± 0.0004 Å
• b: 17.6389 ± 0.0012 Å
• c: 21.6279 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2053.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No