Information card for entry 4106216

Structure parameters

• Common name: VRT-2-160
• Chemical name: toste44
• Formula: C22 H19 N O
• Calculated formula: C22 H19 N O
• SMILES: c12ccccc1c(c[nH]2)[C@@H]1CCCc2c1cc(c1ccccc1)o2
• Title of publication: Enantioselective Synthesis of Highly Substituted Furans by a Copper(II)-Catalyzed Cycloisomerization-Indole Addition Reaction
• Authors of publication: Vivek Rauniyar; Z. Jane Wang; Heather E. Burks; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8486 - 8489
• a: 6.6184 ± 0.0006 Å
• b: 8.4914 ± 0.0007 Å
• c: 28.927 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No