Information card for entry 7123857

Structure parameters

• Formula: C3.67 H2.17 Cl0.17 N0.33 O0.17
• Calculated formula: C3.66667 H2.16667 Cl0.166667 N0.333333 O0.166667
• Title of publication: Palladium-Catalyzed Decarbonylative Annulation of Phthalimides with Arynes: Direct Construction of Phenanthridinones
• Authors of publication: Meng, Yan-Yu; Si, Xiao-Ju; Song, Yuan-Yuan; Zhou, Hui-Min; Xu, Fen
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 11.6827 ± 0.0013 Å
• b: 11.2961 ± 0.0012 Å
• c: 13.0187 ± 0.0012 Å
• α: 90°
• β: 101.779 ± 0.01°
• γ: 90°
• Cell volume: 1681.9 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1004
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No