Information card for entry 4034832

Structure parameters

• Formula: C27 H26 O4
• Calculated formula: C27 H26 O4
• SMILES: O1[C@@]2(Oc3c([C@H](C2)/C=C/c2ccccc2C)cc(OC)c(OC)c3)c2ccccc2C1.O1[C@]2(Oc3c([C@@H](C2)/C=C/c2ccccc2C)cc(OC)c(OC)c3)c2ccccc2C1
• Title of publication: Metal-Catalyzed Oxa-[4+2] Cyclizations of Quinone Methides with Alkynyl Benzyl Alcohols.
• Authors of publication: Wang, Cong-Shuai; Cheng, Yu-Chun; Zhou, Ji; Mei, Guang-Jian; Wang, Shu-Liang; Shi, Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13861 - 13873
• a: 23.367 ± 0.012 Å
• b: 70.7 ± 0.04 Å
• c: 5.211 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8609 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1943
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No