Information card for entry 4035203

Structure parameters

• Chemical name: 2014/7
• Formula: C23 H25 Cl N5 O4
• Calculated formula: C24 H25 Cl N4 O4
• SMILES: C(C)OC(=O)C(=N#N)[C@@]1(N(C(=O)C)CC[C@H]1c1ccc(Cl)cc1)C(=O)NCc1ccccc1
• 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: 24.087 ± 0.004 Å
• b: 8.8775 ± 0.0015 Å
• c: 11.5808 ± 0.0019 Å
• α: 90°
• β: 107.337 ± 0.004°
• γ: 90°
• Cell volume: 2363.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No