Information card for entry 4129405

Structure parameters

• Chemical name: (R)-2-(-(naphtalen-2-yl)allyl)-1,3-dithiolane
• Formula: C16 H16 S2
• Calculated formula: C16 H16 S2
• Title of publication: Formaldehyde N,N-dialkylhydrazones as neutral formyl anion equivalents in iridium-catalyzed asymmetric allylic substitution.
• Authors of publication: Breitler, Simon; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 16
• Pages of publication: 5296 - 5299
• a: 5.5932 ± 0.0001 Å
• b: 11.272 ± 0.0002 Å
• c: 22.6456 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1427.73 ± 0.04 ų
• Cell temperature: 223.2 ± 0.2 K
• Ambient diffraction temperature: 223.2 ± 0.2 K
• Number of distinct elements: 3
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No