Information card for entry 4030129

Structure parameters

• Formula: C17 H16 Cl N O4
• Calculated formula: C17 H16 Cl N O4
• SMILES: c12ccccc1[C@]1(C(=O)N2C)C(=O)C=C(C[C@H]1C(=O)OCC)Cl.c12ccccc1[C@@]1(C(=O)N2C)C(=O)C=C(C[C@@H]1C(=O)OCC)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: 9.411 ± 0.004 Å
• b: 11.214 ± 0.005 Å
• c: 15.479 ± 0.007 Å
• α: 90°
• β: 98.632 ± 0.005°
• γ: 90°
• Cell volume: 1615.1 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No