Information card for entry 4032303

Structure parameters

• Formula: C25 H21 Cl0 N O5
• Calculated formula: C25 H22 Cl N O5
• SMILES: COc1cc(c([C@H]([C@@H]2c3c(NC2=O)cccc3)C(=O)c2ccc(Cl)cc2)c(OC)c1)OC.COc1cc(c([C@@H]([C@H]2c3c(NC2=O)cccc3)C(=O)c2ccc(Cl)cc2)c(OC)c1)OC
• Title of publication: BF3·OEt2 Mediated Regioselective Reaction of Electron-Rich Arenes with 3-Ylidene Oxindoles.
• Authors of publication: Sharma, Nitika; Peddinti, Rama Krishna
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 918 - 924
• a: 8.5039 ± 0.0001 Å
• b: 10.892 ± 0.0002 Å
• c: 12.5327 ± 0.0002 Å
• α: 74.116 ± 0.001°
• β: 87.385 ± 0.001°
• γ: 86.061 ± 0.001°
• Cell volume: 1113.44 ± 0.03 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: 0.1175
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2681
• Weighted residual factors for all reflections included in the refinement: 0.2912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No