Information card for entry 1540601

Structure parameters

• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: O(c1ccc(N2C(=O)c3c([C@@H]2C[C@H](C=C)C)cccc3)cc1)C.O(c1ccc(N2C(=O)c3c([C@H]2C[C@@H](C=C)C)cccc3)cc1)C
• Title of publication: Ni(II)-Catalyzed Highly Stereo- and Regioselective Syntheses of Isoindolinones and Isoquinolinones from in Situ Prepared Aldimines Triggered by Homoallylation/Lactamization Cascade.
• Authors of publication: Karmakar, Raju; Suneja, Arun; Bisai, Vishnumaya; Singh, Vinod K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5650 - 5653
• a: 7.5747 ± 0.0003 Å
• b: 10.8659 ± 0.0005 Å
• c: 20.7341 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1706.54 ± 0.13 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No