Information card for entry 1543219

Structure parameters

• Chemical name: [1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro [3-(6-methoxy-3-(isopropylsulfonyl)quinoxalin-2-yl) propylidene]ruthenium(II)
• Formula: C36 H44 Cl2 N4 O2 Ru
• Calculated formula: C36 H44 Cl2 N4 O2 Ru
• SMILES: [Ru]1(Cl)(Cl)(=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[n]2c(c(OC(C)C)nc3cc(OC)ccc23)CCC=1
• Title of publication: The Discovery of Quinoxaline-Based Metathesis Catalysts from Synthesis of Grazoprevir (MK-5172).
• Authors of publication: Williams, Michael J.; Kong, Jongrock; Chung, Cheol K.; Brunskill, Andrew; Campeau, Louis-Charles; McLaughlin, Mark
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1952 - 1955
• a: 11.9275 ± 0.0008 Å
• b: 15.7557 ± 0.001 Å
• c: 18.3669 ± 0.0012 Å
• α: 90°
• β: 97.6486 ± 0.0017°
• γ: 90°
• Cell volume: 3420.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0216
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No