Information card for entry 4033686

Structure parameters

• Formula: C24 H39 B N7 O3 P W
• Calculated formula: C24 H39 B N7 O3 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1=[CH]3[C@H](CC[C@H]1C)C(C)(C)C(=O)OC.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1=[CH]3[C@@H](CC[C@@H]1C)C(C)(C)C(=O)OC
• Title of publication: Highly Functionalized Cyclohexenes Derived from Benzene: Sequential Tandem Addition Reactions Promoted by Tungsten.
• Authors of publication: Wilson, Katy B.; Smith, Jacob A.; Nedzbala, Hannah S.; Pert, Emmit K.; Dakermanji, Steven J.; Dickie, Diane A.; Harman, W. Dean
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6094 - 6116
• a: 10.5223 ± 0.0008 Å
• b: 22.0818 ± 0.0017 Å
• c: 12.526 ± 0.0009 Å
• α: 90°
• β: 94.715 ± 0.001°
• γ: 90°
• Cell volume: 2900.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No