Information card for entry 4084670

Structure parameters

• Formula: C27 H39 B F3 N10 O4 P S W
• Calculated formula: C27 H39 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[C@@H]2C(=[N+](CC2)C(C)C)[CH]3=1.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[C@H]2C(=[N+](CC2)C(C)C)[CH]3=1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Stereoselective Synthesis oftrans-Tetrahydroindolines Promoted by a Tungsten π Base
• Authors of publication: MacLeod, Brianna L.; Pienkos, Jared A.; Myers, Jeffery T.; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6286
• a: 9.7292 ± 0.0003 Å
• b: 23.4747 ± 0.0007 Å
• c: 15.2996 ± 0.0005 Å
• α: 90°
• β: 98.1216 ± 0.0005°
• γ: 90°
• Cell volume: 3459.23 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No