Information card for entry 7158172

Structure parameters

• Formula: C19 H15 F I N O4 S
• Calculated formula: C19 H15 F I N O4 S
• Title of publication: Electrophile promoted cyclization of <i>ortho</i>-aryl substituted ynamides: construction of 3-amino-4-halo- or 4 seleno-isocoumarin derivatives.
• Authors of publication: Habert, Loïc; Diachenko, Iryna; Retailleau, Pascal; Gillaizeau, Isabelle
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 30
• Pages of publication: 6623 - 6627
• a: 8.4116 ± 0.0004 Å
• b: 18.7873 ± 0.001 Å
• c: 12.526 ± 0.0006 Å
• α: 90°
• β: 98.829 ± 0.005°
• γ: 90°
• Cell volume: 1956.04 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No