Information card for entry 7123547

Structure parameters

• Formula: C22 H23 N2 O5 S
• Calculated formula: C22 H24 N2 O5 S
• Title of publication: Facile dearomatization of nitroaromatic compounds using lithium enolates of unsaturated ketones in conjugate additions and (4+2) formal cycloadditions
• Authors of publication: Pasturaud, Karine; Rkein, Batoul; Sanselme, Morgane; Sebban, Muriel; Lakhdar, Sami; Durandetti, Muriel; LEGROS, Julien; Chataigner, Isabelle
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.9731 ± 0.0011 Å
• b: 10.2645 ± 0.0012 Å
• c: 13.9133 ± 0.0017 Å
• α: 70 ± 0.002°
• β: 73.252 ± 0.002°
• γ: 66.708 ± 0.002°
• Cell volume: 1088.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No