Information card for entry 1529424

Structure parameters

• Formula: C28 H18 Cl2 N2 O5
• Calculated formula: C28 H18 Cl2 N2 O5
• SMILES: ClCCl.O=c1n2c(c(c3c1ccc(N(=O)=O)c3)c1ccccc1)c1ccccc1C12C(=O)C=CC(=O)C1
• Title of publication: Ir(III)-Catalyzed Oxidative Coupling of NH Isoquinolones with Benzoquinone.
• Authors of publication: Zhou, Tao; Li, Liubo; Li, Bin; Song, Haibin; Wang, Baiquan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4204 - 4207
• a: 10.069 ± 0.002 Å
• b: 10.87 ± 0.002 Å
• c: 12.021 ± 0.002 Å
• α: 71.67 ± 0.03°
• β: 82.11 ± 0.03°
• γ: 82.87 ± 0.03°
• Cell volume: 1232.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No