Information card for entry 7117252

Structure parameters

• Formula: C21 H19 Cl N2 O3
• Calculated formula: C21 H19 Cl N2 O3
• SMILES: Clc1ccc([C@@H]2C(=O)O[C@@H](n3cccn3)C[C@H]2c2ccc(OC)cc2)cc1
• Title of publication: Organocatalytic enantio- and diastereoselective synthesis of highly substituted ?-lactones via a Michael-cyclization cascade
• Authors of publication: Santosh Agrawal; Nagaraju Molleti; Vinod K. Singh
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9793
• a: 6.1999 ± 0.0005 Å
• b: 13.2765 ± 0.0011 Å
• c: 23.277 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No