Information card for entry 1555847

Structure parameters

• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• SMILES: O1C(=O)C[C@@]2(Cc3ccccc3C[C@@H]12)C.O1C(=O)C[C@]2(Cc3ccccc3C[C@H]12)C
• 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: 6.8052 ± 0.0004 Å
• b: 10.2396 ± 0.0008 Å
• c: 15.216 ± 0.0009 Å
• α: 90°
• β: 100.317 ± 0.006°
• γ: 90°
• Cell volume: 1043.15 ± 0.12 ų
• Cell temperature: 291.76 ± 0.1 K
• Ambient diffraction temperature: 291.76 ± 0.1 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: 0.0656
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No