Information card for entry 4032157

Structure parameters

• Common name: Isoindole
• Formula: C25 H22 N2 O2
• Calculated formula: C25 H22 N2 O2
• SMILES: c1c2c(C3c4c(cccc4)C(=O)N3c3cc(cc(C)c3)C)c[nH]c2ccc1OC
• Title of publication: Pd(II)/Ag(I)-Catalyzed Room-Temperature Reaction of γ-Hydroxy Lactams: Mechanism, Scope, and Antistaphylococcal Activity.
• Authors of publication: Dutta, Manali; Mandal, Santi M.; Pegu, Rupa; Pratihar, Sanjay
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2193 - 2198
• a: 9.2359 ± 0.0002 Å
• b: 14.0859 ± 0.0004 Å
• c: 15.645 ± 0.0004 Å
• α: 90°
• β: 101.897 ± 0.002°
• γ: 90°
• Cell volume: 1991.63 ± 0.09 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: 0.0831
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No