Information card for entry 4082603

Structure parameters

• Formula: C25 H37 B F3 N10 O4 P S W
• Calculated formula: C25 H37 B F3 N10 O4 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@H](n2nccc2)[C@@H](CC([CH]3=1)=[N+](C)C)C.S(=O)(=O)([O-])C(F)(F)F.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H](n2nccc2)[C@H](CC([CH]3=1)=[N+](C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Tungsten-Mediated Selective Ring Opening of Vinylcyclopropanes
• Authors of publication: Pienkos, Jared A.; Knisely, Anne T.; Liebov, Benjamin K.; Teran, Victor; Zottig, Victor E.; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 267
• a: 13.8651 ± 0.0006 Å
• b: 13.5658 ± 0.0003 Å
• c: 17.3114 ± 0.0004 Å
• α: 90°
• β: 95.218 ± 0.001°
• γ: 90°
• Cell volume: 3242.63 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No