Information card for entry 4514116

Structure parameters

• Formula: C24 H24 Cl N O5
• Calculated formula: C24 H24 Cl N O5
• SMILES: Clc1ccc(CN2C(=O)[C@H]3[C@@](O)([C@H](C[C@]3(C2=O)C(=O)OCC)c2ccccc2)C)cc1
• Title of publication: N-Heterocyclic Carbene-Catalyzed Aldol-Lactonization of Ketoacids via Dynamic Kinetic Resolution
• Authors of publication: Mondal, Santigopal; Mukherjee, Subrata; Das, Tamal Kanti; Gonnade, Rajesh; Biju, Akkattu T.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Pages of publication: 3995
• a: 9.975 ± 0.0002 Å
• b: 8.9417 ± 0.0002 Å
• c: 12.2426 ± 0.0003 Å
• α: 90°
• β: 101.043 ± 0.001°
• γ: 90°
• Cell volume: 1071.74 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No