Information card for entry 1545461

Structure parameters

• Formula: C29.5 H24 Cl N O2
• Calculated formula: C29.5 H24 Cl N O2
• SMILES: ClCCl.O=C1N(c2c(C1(O)/C(=C/c1ccccc1)c1ccccc1)cccc2)Cc1ccccc1
• Title of publication: Ruthenium(0)-Catalyzed C-C Coupling of Alkynes and 3-Hydroxy-2-oxindoles: Direct C-H Vinylation of Alcohols.
• Authors of publication: Luong, Tom; Chen, Shujie; Qu, Ke; McInturff, Emma L.; Krische, Michael J.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 966 - 968
• a: 9.4705 ± 0.001 Å
• b: 10.7642 ± 0.0013 Å
• c: 23.159 ± 0.003 Å
• α: 90°
• β: 94.784 ± 0.004°
• γ: 90°
• Cell volume: 2352.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1227
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No