Information card for entry 4129244

Structure parameters

• Formula: C30 H32 N4 O6
• Calculated formula: C30 H32 N4 O6
• SMILES: O([C@H](C(C)(C)C)[C@@H](CC(=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)/c1ccccc1)C#Cc1ccc(OC)cc1)C.O([C@@H](C(C)(C)C)[C@H](CC(=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)/c1ccccc1)C#Cc1ccc(OC)cc1)C
• Title of publication: Chiral propargylic cations as intermediates in SN1-type reactions: substitution pattern, nuclear magnetic resonance studies, and origin of the diastereoselectivity.
• Authors of publication: Nitsch, Dominik; Huber, Stefan M.; Pöthig, Alexander; Narayanan, Arjun; Olah, George A.; Prakash, G. K. Surya; Bach, Thorsten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 7
• Pages of publication: 2851 - 2857
• a: 11.2246 ± 0.0004 Å
• b: 13.3972 ± 0.0004 Å
• c: 20.0794 ± 0.0006 Å
• α: 72.726 ± 0.001°
• β: 74.475 ± 0.001°
• γ: 86.383 ± 0.002°
• Cell volume: 2777.67 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0404
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No