Information card for entry 4033409

Structure parameters

• Formula: C27 H30 O2
• Calculated formula: C27 H30 O2
• SMILES: O1c2ccccc2C(c2ccccc12)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
• Title of publication: [4 + 2] Cyclization of para-Quinone Methide Derivatives with Alkynes.
• Authors of publication: Mei, Guang-Jian; Xu, Shao-Li; Zheng, Wen-Qin; Bian, Chen-Yu; Shi, Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1414 - 1421
• a: 10.046 ± 0.003 Å
• b: 10.897 ± 0.003 Å
• c: 20.397 ± 0.006 Å
• α: 90°
• β: 97.917 ± 0.014°
• γ: 90°
• Cell volume: 2211.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1221
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No