Information card for entry 1555850

Structure parameters

• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• SMILES: C1(=O)C[C@@H]2Cc3ccccc3C[C@H]2O1.C1(=O)C[C@H]2Cc3ccccc3C[C@@H]2O1
• Title of publication: Stereospecific Synthesis of Tetrahydronaphtho[2,3-b]furans Enabled by a Nickel-Promoted Tandem Reductive Cyclization.
• Authors of publication: Peng, Yu; Xiao, Jian; Xu, Xiao-Bo; Duan, Shu-Ming; Ren, Li; Shao, Yong-Liang; Wang, Ya-Wen
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5170 - 5173
• a: 8.27 ± 0.005 Å
• b: 8.534 ± 0.006 Å
• c: 13.743 ± 0.009 Å
• α: 90°
• β: 90.047 ± 0.006°
• γ: 90°
• Cell volume: 969.9 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No