Information card for entry 1545739

Structure parameters

• Formula: C18 H21 N O3
• Calculated formula: C18 H21 N O3
• SMILES: O=C1C[C@H](c2ccccc2)[C@H]2[C@@H]1C[C@](OCCO)(CC2)C#N
• Title of publication: Highly Enantioselective Construction of Hajos-Wiechert Ketone Skeletons via an Organocatalytic Vinylogous Michael/Stetter Relay Sequence.
• Authors of publication: Jia, Zhi-Long; Wang, Yao; Zhao, Chuan-Gang; Zhang, Xiao-Hai; Xu, Peng-Fei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2130 - 2133
• a: 6.8548 ± 0.0005 Å
• b: 7.4136 ± 0.0009 Å
• c: 30.569 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1553.5 ± 0.3 ų
• Cell temperature: 289.63 ± 0.1 K
• Ambient diffraction temperature: 289.63 ± 0.1 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: 0.0784
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No