Information card for entry 4084671

Structure parameters

• Formula: C27 H40 B N8 O2 P W
• Calculated formula: C27 H40 B N8 O2 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@H]2N(CC[C@@H]2C[C@@H]([CH]3=1)c1oc(cc1)C)CC.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H]2N(CC[C@H]2C[C@H]([CH]3=1)c1oc(cc1)C)CC
• 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: 14.105 ± 0.002 Å
• b: 11.767 ± 0.002 Å
• c: 19.26 ± 0.003 Å
• α: 90°
• β: 106.782 ± 0.003°
• γ: 90°
• Cell volume: 3060.5 ± 0.8 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 7
• 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: 0.0156
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No