Information card for entry 7158279

Structure parameters

• Formula: C13 H11 N O2
• Calculated formula: C13 H11 N O2
• SMILES: O=C([O-])c1ccccc1c1[nH+]c(ccc1)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: 13.0488 ± 0.0006 Å
• b: 7.7427 ± 0.0005 Å
• c: 10.6551 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1076.52 ± 0.1 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No