Information card for entry 4132728

Structure parameters

• Formula: C26 H23 Cl N O0.5
• Calculated formula: C26 H23 Cl N O0.5
• SMILES: [nH+]1ccc2ccccc2c1c1c2ccccc2ccc1[C@H]1C[C@@H]2C=C[C@H]1C2.[Cl-].O
• Title of publication: Dynamic Kinetic Asymmetric Heck Reaction for the Simultaneous Generation of Central and Axial Chirality.
• Authors of publication: Carmona, José A; Hornillos, Valentín; Ramírez-López, Pedro; Ros, Abel; Iglesias-Sigüenza, Javier; Gómez-Bengoa, Enrique; Fernández, Rosario; Lassaletta, José M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 35
• Pages of publication: 11067 - 11075
• a: 11.48 ± 0.0007 Å
• b: 12.905 ± 0.0008 Å
• c: 28.8426 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4273 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No