Information card for entry 1545659

Structure parameters

• Formula: C28 H32 O
• Calculated formula: C28 H32 O
• SMILES: O(C)c1cc2c(cc1)[C@@H]1[C@@H](CC2)[C@@H]2CC[C@](C)([C@@]2(C)CC1)C#Cc1ccccc1
• Title of publication: Csp-Csp(3) Bond Formation via Iron(III)-Promoted Hydroalkynylation of Unactivated Alkenes.
• Authors of publication: Shen, Yangyong; Huang, Bo; Zheng, Jing; Lin, Chen; Liu, Yu; Cui, Sunliang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1744 - 1747
• a: 10.429 ± 0.006 Å
• b: 8.033 ± 0.004 Å
• c: 13.269 ± 0.007 Å
• α: 90°
• β: 95.243 ± 0.01°
• γ: 90°
• Cell volume: 1107 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No