Information card for entry 4023814

Structure parameters

• Formula: C32 H30 N2 O2
• Calculated formula: C32 H30 N2 O2
• SMILES: O=C(OCC)C1=C(C[C@@H](N([C@H]1c1ccccc1)c1ccccc1)c1ccccc1)Nc1ccccc1.O=C(OCC)C1=C(C[C@H](N([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1)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: 9.7957 ± 0.0003 Å
• b: 11.0139 ± 0.0004 Å
• c: 13.933 ± 0.0006 Å
• α: 106.19 ± 0.003°
• β: 108.639 ± 0.003°
• γ: 99.894 ± 0.002°
• Cell volume: 1310.44 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No