Information card for entry 4034833

Structure parameters

• Formula: C31 H36 O4
• Calculated formula: C31 H36 O4
• SMILES: O1[C@]2(OCc3c2ccc(OC)c3)C[C@H](c2c1cccc2)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.O1[C@@]2(OCc3c2ccc(OC)c3)C[C@@H](c2c1cccc2)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
• 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: 9.7271 ± 0.0009 Å
• b: 12.1139 ± 0.0011 Å
• c: 13.3466 ± 0.0012 Å
• α: 116.056 ± 0.001°
• β: 102.825 ± 0.001°
• γ: 98.745 ± 0.001°
• Cell volume: 1320.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.056
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No