Information card for entry 1555449

Structure parameters

• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: O=C1O[C@H]([C@@]2([C@H]3CCCC(=C)[C@]3(C)CC[C@H]2C)C)CC(=C1)C
• Title of publication: Scopariusicides, Novel Unsymmetrical Cyclobutanes: Structural Elucidation and Concise Synthesis by a Combination of Intermolecular [2 + 2] Cycloaddition and C-H Functionalization.
• Authors of publication: Zhou, Min; Li, Xing-Ren; Tang, Jian-Wei; Liu, Yang; Li, Xiao-Nian; Wu, Bin; Qin, Hong-Bo; Du, Xue; Li, Li-Mei; Wang, Wei-Guang; Pu, Jian-Xin; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 6062 - 6065
• a: 20.0748 ± 0.0007 Å
• b: 6.8584 ± 0.0003 Å
• c: 25.9078 ± 0.0009 Å
• α: 90°
• β: 106.399 ± 0.001°
• γ: 90°
• Cell volume: 3421.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.387
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No