Information card for entry 7158278

Structure parameters

• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• Title of publication: Efficient synthesis of isoindolones by intramolecular cyclisation of pyridinylbenzoic acids.
• Authors of publication: Solea, Atena B.; Wang, Sining; Xue, Xiao-Song; Crochet, Aurelien; Fromm, Katharina M.; Houk, Kendall N.; Mamula, Olimpia; Allemann, Christophe
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 37
• Pages of publication: 8025 - 8029
• a: 25.3513 ± 0.0005 Å
• b: 13.438 ± 0.0007 Å
• c: 9.4134 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3206.9 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No