Information card for entry 7155538

Structure parameters

• Chemical name: 3i
• Formula: C24 H26 O5
• Calculated formula: C24 H26 O5
• SMILES: O=C(OC)C1=C(OC(C1COC(=O)C)(c1ccccc1)c1ccccc1)C(C)C
• Title of publication: Tandem SN2' nucleophilic substitution/oxidative radical cyclization of aryl substituted allylic alcohols with 1,3-dicarbonyl compounds.
• Authors of publication: Zhang, Zhen; Li, Cheng; Wang, Shao-Hua; Zhang, Fu-Min; Han, Xue; Tu, Yong-Qiang; Zhang, Xiao-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3239 - 3247
• a: 12.4334 ± 0.0005 Å
• b: 10.216 ± 0.0004 Å
• c: 16.6743 ± 0.0007 Å
• α: 90°
• β: 99.832 ± 0.004°
• γ: 90°
• Cell volume: 2086.86 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No