Information card for entry 4035677

Structure parameters

• Formula: C18 H22 O2
• Calculated formula: C18 H22 O2
• SMILES: c1(c(c(cc(c1c1c(c(c(cc1C)C)C)O)C)C)C)O
• Title of publication: Enantioselective Vanadium-Catalyzed Oxidative Coupling: Development and Mechanistic Insights.
• Authors of publication: Kang, Houng; Herling, Madison R.; Niederer, Kyle A.; Lee, Young Eun; Vasu Govardhana Reddy, Peddiahgari; Dey, Sangeeta; Allen, Scott E.; Sung, Paul; Hewitt, Kirsten; Torruellas, Carilyn; Kim, Gina J.; Kozlowski, Marisa C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14362 - 14384
• a: 16.2248 ± 0.0016 Å
• b: 21.607 ± 0.002 Å
• c: 8.7927 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3082.5 ± 0.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No