Information card for entry 4513938

Structure parameters

• Formula: C25 H31 Cl O2
• Calculated formula: C25 H31 Cl O2
• SMILES: Clc1c([C@H]2OC[C@@H](C32C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C=C)cccc1
• Title of publication: Stereoselective 1,6-Conjugate Addition/Annulation ofpara-Quinone Methides with Vinyl Epoxides/Cyclopropanes
• Authors of publication: Ma, Chao; Huang, Yuan; Zhao, Yu
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6408
• a: 9.842 ± 0.0019 Å
• b: 11.556 ± 0.002 Å
• c: 9.8592 ± 0.0019 Å
• α: 90°
• β: 97.807 ± 0.003°
• γ: 90°
• Cell volume: 1110.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No