Information card for entry 7120938

Structure parameters

• Formula: C16 H18 O2
• Calculated formula: C16 H18 O2
• SMILES: O1[C@@H]2[C@@](c3ccccc3)(C[C@H]1C=C(C2)C)C(=O)C.O1[C@H]2[C@](c3ccccc3)(C[C@@H]1C=C(C2)C)C(=O)C
• Title of publication: Improved synthesis of 8-oxabicyclo[3.2.1]octanes via tandem C-H oxidation/oxa-[3,3] Cope rearrangement/aldol cyclization.
• Authors of publication: Liu, Lin; Cheng, Hai-Long; Ma, Wen-Qiang; Hou, Si-Hua; Tu, Yong-Qiang; Zhang, Fu-Min; Zhang, Xiao-Ming; Wang, Shao-Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 196 - 199
• a: 16.3031 ± 0.0007 Å
• b: 6.109 ± 0.0003 Å
• c: 26.0729 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2596.7 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No