Information card for entry 4037644

Structure parameters

• Formula: C20 H17 N O
• Calculated formula: C20 H17 N O
• SMILES: N#CC[C@@]1([C@H](C(=O)c2c1cccc2)c1ccccc1)C1CC1.N#CC[C@]1([C@@H](C(=O)c2c1cccc2)c1ccccc1)C1CC1
• Title of publication: Synthesis of Diastereoenriched 1-Indanones via Double-Base Cooperatively Promoted 1,4-<i>Oxo</i>-Migration/Cyclization of β-Alkynyl Ketones.
• Authors of publication: Shi, Hao-Nan; Huang, Min-Hua; Hao, Wen-Juan; Tu, Xing-Chao; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 10.8374 ± 0.0009 Å
• b: 15.4836 ± 0.0013 Å
• c: 18.6142 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3123.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No