Information card for entry 4514380

Structure parameters

• Formula: C21 H21 N O3
• Calculated formula: C21 H21 N O3
• SMILES: O(C(=O)c1ccc2N(C(c3ccccc3)C=C(c2c1)C)C(=O)C)CC
• Title of publication: Synthesis of 1,2-Dihydroquinolines by Co(III)-Catalyzed [3 + 3] Annulation of Anilides with Benzylallenes
• Authors of publication: Kuppusamy, Ramajayam; Santhoshkumar, Rajagopal; Boobalan, Ramadoss; Wu, Hsin-Ru; Cheng, Chien-Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1880
• a: 13.6373 ± 0.0005 Å
• b: 15.8546 ± 0.0006 Å
• c: 8.1178 ± 0.0002 Å
• α: 90°
• β: 104.499 ± 0.002°
• γ: 90°
• Cell volume: 1699.28 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No