Information card for entry 4030128

Structure parameters

• Formula: C23 H21 Cl2 N O4
• Calculated formula: C23 H21 Cl2 N O4
• SMILES: c12ccc(cc1C(C(=O)N2C)(CC(=O)c1ccccc1)C/C(=C\C(=O)OCC)Cl)Cl
• Title of publication: AlCl3-promoted selective Michael addition with allenoate and methyleneindolinone: synthesis of spirocyclic oxindole by using allenoate as a four-carbon component building block.
• Authors of publication: Xu, Shibo; Li, Chunju; Jia, Xueshun; Li, Jian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11161 - 11169
• a: 12.287 ± 0.009 Å
• b: 14.357 ± 0.011 Å
• c: 14.46 ± 0.011 Å
• α: 70.247 ± 0.009°
• β: 68.697 ± 0.008°
• γ: 71.843 ± 0.008°
• Cell volume: 2184 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No