Information card for entry 4082600

Structure parameters

• Formula: C22 H31 B N7 O2 P W
• Calculated formula: C22 H31 B N7 O2 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)CC2=C([CH]3=1)CCCC2
• 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: 14.007 ± 0.001 Å
• b: 12.008 ± 0.001 Å
• c: 15.541 ± 0.001 Å
• α: 90°
• β: 103.79 ± 0.002°
• γ: 90°
• Cell volume: 2538.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No