Information card for entry 4106787

Structure parameters

• Formula: C25 H27 N3 S
• Calculated formula: C25 H27 N3 S
• Title of publication: Dual Catalysis in Enantioselective Oxidopyrylium-Based [5 + 2] Cycloadditions
• Authors of publication: Noah Z. Burns; Michael R. Witten; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14578 - 14581
• a: 11.4229 ± 0.0004 Å
• b: 11.4229 ± 0.0004 Å
• c: 14.1312 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1596.84 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No