Information card for entry 4118580

Structure parameters

• Formula: C16 H16 Br N O2
• Calculated formula: C16 H16 Br N O2
• SMILES: C1(=O)N(CCO1)/C=C/1[C@@H](C=CCC1)c1ccc(cc1)Br
• Title of publication: Axially Chiral Triazoloisoquinolin-3-ylidene Ligands in Gold(I)-Catalyzed Asymmetric Intermolecular (4 + 2) Cycloadditions of Allenamides and Dienes
• Authors of publication: Javier Francos; Francisca Grande-Carmona; Hélio Faustino; Javier Iglesias-Sigüenza; Elena Díez; Isaac Alonso; Rosario Fernández; José M. Lassaletta; Fernando López; José L. Mascareñas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14322 - 14325
• a: 6.4097 ± 0.0011 Å
• b: 8.1406 ± 0.0013 Å
• c: 27.146 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1416.4 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No