Information card for entry 1545330

Structure parameters

• Formula: C18 H15 Cl3 I N O2
• Calculated formula: C18 H15 Cl3 I N O2
• SMILES: Ic1ccc(C(=O)CC2(NC(=O)c3c2cccc3)C)cc1.ClC(Cl)Cl
• Title of publication: Propargyl Alcohols as One-Carbon Synthons: Redox-Neutral Rhodium(III)-Catalyzed C-H Bond Activation for the Synthesis of Isoindolinones Bearing a Quaternary Carbon.
• Authors of publication: Wu, Xiaowei; Wang, Bao; Zhou, Yu; Liu, Hong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1294 - 1297
• a: 17.0239 ± 0.0005 Å
• b: 9.347 ± 0.0003 Å
• c: 25.566 ± 0.0006 Å
• α: 90°
• β: 105.901 ± 0.002°
• γ: 90°
• Cell volume: 3912.5 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No