Information card for entry 4036339

Structure parameters

• Formula: C28 H27 N O2
• Calculated formula: C28 H27 N O2
• SMILES: O1C2=C(/C(=N/c3ccc(OC)cc3)CC(C)(C)C2)[C@H](c2c1cccc2)c1ccccc1
• Title of publication: Catalytic Chemo-, E/Z-, and Enantioselective Cyclizations of o-Hydroxybenzyl Alcohols with Dimedone-Derived Enaminones.
• Authors of publication: Zhao, Jia-Jia; Zhang, Yu-Chen; Xu, Meng-Meng; Tang, Man; Shi, Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10016 - 10024
• a: 9.9358 ± 0.0002 Å
• b: 14.1582 ± 0.0003 Å
• c: 15.964 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2245.7 ± 0.08 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No