Information card for entry 4128624

Structure parameters

• Formula: C15 H14 N4
• Calculated formula: C15 H14 N4
• SMILES: n1(N[C@H](c2cc3c(cccc3)cc2)C=C)cnnc1
• Title of publication: Iridium-Catalyzed Enantioselective Allylic Substitution with Aqueous Solutions of Nucleophiles.
• Authors of publication: Sandmeier, Tobias; Goetzke, F. Wieland; Krautwald, Simon; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 31
• Pages of publication: 12212 - 12218
• a: 5.55961 ± 0.00005 Å
• b: 8.2257 ± 0.00005 Å
• c: 13.5491 ± 0.00008 Å
• α: 90°
• β: 91.2759 ± 0.0007°
• γ: 90°
• Cell volume: 619.47 ± 0.008 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No