Information card for entry 1555574

Structure parameters

• Formula: C27 H38 O3
• Calculated formula: C27 H38 O3
• SMILES: Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)C(c1ccccc1)C(COC(=O)C)(C)C
• Title of publication: Fe-Catalyzed Hydroalkylation of Olefins with para-Quinone Methides.
• Authors of publication: Shen, Yangyong; Qi, Jifeng; Mao, Zhenjun; Cui, Sunliang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2722 - 2725
• a: 10.004 ± 0.002 Å
• b: 10.563 ± 0.002 Å
• c: 12.631 ± 0.003 Å
• α: 94.414 ± 0.004°
• β: 111.883 ± 0.004°
• γ: 93.763 ± 0.004°
• Cell volume: 1228.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No