Information card for entry 1515182

Structure parameters

• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: c1ccccc1[C@@H]1[C@@H]2C(=O)[C@H]1CO[C@@H]2c1ccccc1.c1ccccc1[C@H]1[C@H]2C(=O)[C@@H]1CO[C@H]2c1ccccc1
• 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: 19.372 ± 0.013 Å
• b: 5.761 ± 0.004 Å
• c: 24.488 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2733 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1562
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.2847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No