Information card for entry 1555872

Structure parameters

• Formula: C25 H19 N O2
• Calculated formula: C25 H19 N O2
• SMILES: N1(C=Cc2ccccc2[C@]1(C#Cc1ccccc1)c1ccccc1)C(=O)OC
• Title of publication: Enantioselective, Copper-Catalyzed Alkynylation of Ketimines To Deliver Isoquinolines with α-Diaryl Tetrasubstituted Stereocenters.
• Authors of publication: Dasgupta, Srimoyee; Liu, Jixin; Shoffler, Clarissa A.; Yap, Glenn P. A.; Watson, Mary P.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6006 - 6009
• a: 8.7464 ± 0.0004 Å
• b: 9.4368 ± 0.0004 Å
• c: 11.5501 ± 0.0006 Å
• α: 90°
• β: 93.365 ± 0.002°
• γ: 90°
• Cell volume: 951.68 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No