Information card for entry 7158280

Structure parameters

• Formula: C19 H17 N O
• Calculated formula: C19 H17 N O
• SMILES: O=C1N2C(c3c1cccc3)=CC=C1[C@H]3C[C@@H](C=C21)C3(C)C
• 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: 7.0872 ± 0.0008 Å
• b: 12.3506 ± 0.0016 Å
• c: 16.599 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.9 ± 0.3 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No