Information card for entry 7130769

Structure parameters

• Formula: C15 H16 N2 O4
• Calculated formula: C15 H16 N2 O4
• SMILES: c12C(=C[C@H]3CC(=O)C[C@@H]([C@]3(c1cccn2)N(=O)=O)OC)C
• Title of publication: High Pressure promoted Dearomatization of Nitroarenes by [4+2] Cycloadditions with Silyloxydienes
• Authors of publication: Rkein, Batoul; Coffinier, Romain; Powderly, Marian; Manneveau, Maxime; Sanselme, Morgane; Durandetti, Muriel; Sebban, Muriel; Hamdoun, Ghanem; Oulyadi, Hassan; Harrowven, David; Legros, Julien; Chataigner, Isabelle
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.4616 ± 0.0011 Å
• b: 8.6131 ± 0.0013 Å
• c: 21.565 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1385.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No