Information card for entry 1501987

Structure parameters

• Formula: C23 H27 Cl N2 O4
• Calculated formula: C23 H27 Cl N2 O4
• SMILES: Clc1ccc([C@@H]2[C@H]([C@@](O)([C@@H](CCCCCC)[C@@H]2N(=O)=O)c2ncccc2)C=O)cc1
• Title of publication: Dynamic kinetic asymmetric synthesis of five contiguous stereogenic centers by sequential organocatalytic stetter and Michael-aldol reaction: enantioselective synthesis of fully substituted cyclopentanols bearing a quaternary stereocenter.
• Authors of publication: Hong, Bor-Cherng; Dange, Nitin S.; Hsu, Che-Sheng; Liao, Ju-Hsiou; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1338 - 1341
• a: 5.8373 ± 0.0004 Å
• b: 18.1668 ± 0.0013 Å
• c: 21.7172 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2303 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No