Information card for entry 4071858

Structure parameters

• Formula: C22 H31 B N9 O3 P W
• Calculated formula: C22 H31 B N9 O3 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]2C(OC)=N[C@](OC)([CH]3=1)[C@@H](C2)C#N.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@H]2C(OC)=N[C@@](OC)([CH]3=1)[C@H](C2)C#N
• Title of publication: Tungsten-Promoted Diels−Alder Cycloaddition of Pyridines: Dearomatization of 2,6-Dimethoxypyridine Generates a Potent 2-Azadiene Synthon
• Authors of publication: Kosturko, George W.; Graham, Peter M.; Myers, William H.; Smith, Timothy M.; Sabat, Michal; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 4513
• a: 10.8727 ± 0.0009 Å
• b: 11.1879 ± 0.001 Å
• c: 25.721 ± 0.002 Å
• α: 97.74 ± 0.002°
• β: 101.899 ± 0.002°
• γ: 95.114 ± 0.002°
• Cell volume: 3011.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No