Information card for entry 4023813

Structure parameters

• Formula: C31 H26 Cl2 N2 O2
• Calculated formula: C31 H26 Cl2 N2 O2
• SMILES: Clc1ccc(cc1)[C@H]1N(c2ccccc2)[C@H](c2ccc(Cl)cc2)CC(=C1C(=O)OC)Nc1ccccc1.Clc1ccc(cc1)[C@@H]1N(c2ccccc2)[C@@H](c2ccc(Cl)cc2)CC(=C1C(=O)OC)Nc1ccccc1
• Title of publication: Effects of Substituents in the β-Position of 1,3-Dicarbonyl Compounds in Bromodimethylsulfonium Bromide-Catalyzed Multicomponent Reactions: A Facile Access to Functionalized Piperidines
• Authors of publication: Abu T. Khan; Tasneem Parvin; Lokman H. Choudhury
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8398 - 8402
• a: 10.1383 ± 0.0003 Å
• b: 10.6645 ± 0.0003 Å
• c: 13.7231 ± 0.0004 Å
• α: 103.188 ± 0.001°
• β: 105.735 ± 0.001°
• γ: 98.593 ± 0.001°
• Cell volume: 1354.67 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No