Information card for entry 4118491

Structure parameters

• Common name: Selectbro
• Formula: C39 H67 B3 Br F12 N7 O6
• Calculated formula: C39 H67 B3 Br F12 N7 O6
• SMILES: C1C[N+]2(CCN1CC2)Cc1c(c(c(c(c1C)C)C)C)C.C1C[N+]2(CC[N+]1(CC2)Br)Cc1c(c(c(c(c1C)C)C)C)C.CN(=O)=O.CN(=O)=O.CN(=O)=O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Enantioselective Halocyclization Using Reagents Tailored for Chiral Anion Phase-Transfer Catalysis
• Authors of publication: Yi-Ming Wang; Jeffrey Wu; Christina Hoong; Vivek Rauniyar; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12928 - 12931
• a: 20.3479 ± 0.0011 Å
• b: 14.1583 ± 0.0008 Å
• c: 17.4224 ± 0.001 Å
• α: 90°
• β: 90.081 ± 0.001°
• γ: 90°
• Cell volume: 5019.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No