Information card for entry 4030211

Structure parameters

• Formula: C16 H17 N O
• Calculated formula: C16 H17 N O
• SMILES: OC([C@H]1NCC1)(c1ccccc1)c1ccccc1
• Title of publication: Enantioselective Friedel-Crafts alkylation of pyrrole with chalcones catalyzed by a dinuclear zinc catalyst.
• Authors of publication: Hua, Yuan-Zhao; Han, Xing-Wang; Yang, Xiao-Chao; Song, Xixi; Wang, Min-Can; Chang, Jun-Biao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11690 - 11699
• a: 7.9007 ± 0.0016 Å
• b: 10.334 ± 0.002 Å
• c: 8.6158 ± 0.0017 Å
• α: 90°
• β: 111.72 ± 0.03°
• γ: 90°
• Cell volume: 653.5 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No