Information card for entry 4022693

Structure parameters

• Formula: C48 H55 B N4 O7 S2
• Calculated formula: C48 H55 B N4 O7 S2
• SMILES: S(=O)(=O)(N1[C@H](c2ccccc2)[C@H](N(S(=O)(=O)c2ccc(cc2)C)[B]21N([C@@H](C(=[O]2)N1CCCC1)CC=C)Cc1ccccc1)c1ccccc1)c1ccc(cc1)C.O(CC)C(=O)C
• Title of publication: Lewis Acid Mediated Asymmetric [2,3]-Sigmatropic Rearrangement of Allylic Amines. Scope and Mechanistic Investigation
• Authors of publication: Jan Blid; Olaf Panknin; Pavel Tuzina; Peter Somfai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1294 - 1300
• a: 10.0143 ± 0.0008 Å
• b: 18.0289 ± 0.0013 Å
• c: 13.7693 ± 0.0012 Å
• α: 90°
• β: 110.838 ± 0.009°
• γ: 90°
• Cell volume: 2323.4 ± 0.4 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No