Information card for entry 4024713

Structure parameters

• Formula: C20 H20 Cl N O2
• Calculated formula: C20 H20 Cl N O2
• SMILES: Clc1cc([C@H]2N([C@@H]3CC(=O)[C@H]2CC3)c2ccc(OC)cc2)ccc1
• Title of publication: Asymmetric Construction of Nitrogen-Containing [2.2.2] Bicyclic Scaffolds Using N-(p-Dodecylphenylsulfonyl)-2-pyrrolidinecarboxamide
• Authors of publication: Hua Yang; Rich G. Carter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5151 - 5156
• a: 9.4899 ± 0.0005 Å
• b: 10.8273 ± 0.0006 Å
• c: 16.5506 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1700.57 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No