Information card for entry 1556391

Structure parameters

• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: C1(=O)[C@H]2C3=C(CCCC3)[C@@H]1[C@@]13CCCCC3=CC(=O)[C@H]21
• Title of publication: Synthesis of semibullvalene derivatives via Co2(CO)8-mediated cyclodimerization of 1,4-dilithio-1,3-butadienes
• Authors of publication: Zhang, Shaoguang; Zhan, Ming; Wang, Qifeng; Wang, Chao; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 130
• a: 9.1769 ± 0.0018 Å
• b: 10.289 ± 0.002 Å
• c: 14.62 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No