Information card for entry 4031857

Structure parameters

• Formula: C26 H23 Cl N2 O6
• Calculated formula: C26 H23 Cl N2 O6
• SMILES: C([C@H]([C@@H](c1ccc(c2ccccc2)cc1)C)Cl)C(=C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.C([C@@H]([C@H](c1ccc(c2ccccc2)cc1)C)Cl)C(=C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: Homologation Strategy for the Generation of 1-Chloroalkyl Radicals from Organoboranes.
• Authors of publication: Xu, Gong; Lüthy, Monique; Habegger, Jacqueline; Renaud, Philippe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1506 - 1519
• a: 14.7728 ± 0.0002 Å
• b: 14.5583 ± 0.0002 Å
• c: 22.2237 ± 0.0004 Å
• α: 90°
• β: 95.257 ± 0.002°
• γ: 90°
• Cell volume: 4759.48 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No