Information card for entry 1555759

Structure parameters

• Formula: C17 H18 O
• Calculated formula: C17 H18 O
• SMILES: C1(=O)[C@H]2[C@@]3(C[C@H]1C)[C@@]2(C=CCC3)c1ccccc1.C1(=O)[C@@H]2[C@]3(C[C@@H]1C)[C@]2(C=CCC3)c1ccccc1
• Title of publication: Gold-Catalyzed Tandem 1,3-Migration/Double Cyclopropanation of 1-Ene-4,n-diyne Esters to Tetracyclodecene and Tetracycloundecene Derivatives.
• Authors of publication: Chen, Cuili; Zou, Yongzhen; Chen, Xianxiao; Zhang, Xiaoxiang; Rao, Weidong; Chan, Philip Wai Hong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4730 - 4733
• a: 8.1119 ± 0.0004 Å
• b: 15.0586 ± 0.0008 Å
• c: 10.8705 ± 0.0005 Å
• α: 90°
• β: 101.345 ± 0.0019°
• γ: 90°
• Cell volume: 1301.93 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No