Information card for entry 4132726

Structure parameters

• Formula: C23 H17 N O
• Calculated formula: C23 H17 N O
• SMILES: O1[C@H](c2c(c3nccc4ccccc34)c3ccccc3cc2)CC=C1
• 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: 8.2353 ± 0.0003 Å
• b: 13.2333 ± 0.0005 Å
• c: 15.1468 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1650.7 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0294
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No