Information card for entry 4132134

Structure parameters

• Formula: C22 H22
• Calculated formula: C22 H22
• SMILES: c1(ccccc1)C1=C([C@@H]2[C@H]1CCCC2)/C=C/c1ccccc1.c1(ccccc1)C1=C([C@H]2[C@@H]1CCCC2)/C=C/c1ccccc1
• Title of publication: Au-Catalyzed Intermolecular [2+2] Cycloadditions between Chloroalkynes and Unactivated Alkenes.
• Authors of publication: Bai, Yu-Bin; Luo, Zaigang; Wang, Yuguang; Gao, Jin-Ming; Zhang, Liming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 17
• Pages of publication: 5860 - 5865
• a: 5.1746 ± 0.0008 Å
• b: 8.6038 ± 0.0012 Å
• c: 35.456 ± 0.006 Å
• α: 90°
• β: 90.339 ± 0.008°
• γ: 90°
• Cell volume: 1578.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No