Information card for entry 7114629

Structure parameters

• Formula: C21 H23 N O
• Calculated formula: C21 H23 N O
• SMILES: O=C(N1C=C(c2c(C1CCCC)cccc2)c1ccccc1)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: 10.0609 ± 0.0009 Å
• b: 7.6268 ± 0.0006 Å
• c: 22.661 ± 0.002 Å
• α: 90°
• β: 102.027 ± 0.004°
• γ: 90°
• Cell volume: 1700.7 ± 0.3 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No