Information card for entry 1515180

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: C1(=O)[C@@H]2COC[C@H]1C2OCc1ccccc1
• Title of publication: Copper(i)-catalyzed intramolecular [2 + 2] cycloaddition of 1,6-enyne-derived ketenimine: an efficient construction of strained and bridged 7-substituted-3-heterobicyclo[3.1.1]heptan-6-one
• Authors of publication: Li, Bao-Sheng; Yang, Bin-Miao; Wang, Shao-Hua; Zhang, Yong-Qiang; Cao, Xiao-Ping; Tu, Yong-Qiang
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1975
• a: 9.013 ± 0.016 Å
• b: 9.018 ± 0.015 Å
• c: 28.9 ± 0.05 Å
• α: 87.731 ± 0.019°
• β: 87.947 ± 0.019°
• γ: 89.841 ± 0.019°
• Cell volume: 2346 ± 7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2098
• Residual factor for significantly intense reflections: 0.1342
• Weighted residual factors for significantly intense reflections: 0.3925
• Weighted residual factors for all reflections included in the refinement: 0.4396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No