Information card for entry 7114628

Structure parameters

• Formula: C19 H19 N O
• Calculated formula: C19 H19 N O
• SMILES: O=C(N1C(c2c(cccc2)C(=C1)c1ccc(cc1)C)C)C
• Title of publication: Palladium catalyzed, heteroatom-guided C-H functionalization in the synthesis of substituted isoquinolines and dihydroisoquinolines
• Authors of publication: Virendra Kumar Tiwari; Govind Goroba Pawar; Himanshu Sekhar Jena; Manmohan Kapur
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7322
• a: 12.0655 ± 0.0014 Å
• b: 7.4251 ± 0.0008 Å
• c: 18.788 ± 0.002 Å
• α: 90°
• β: 111.551 ± 0.008°
• γ: 90°
• Cell volume: 1565.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1455
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.2505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No