Information card for entry 4106939

Structure parameters

• Formula: C15 H18 I N O
• Calculated formula: C15 H18 I N O
• SMILES: Ic1c2N([C@@H]3[C@H](c2cc(c1)C)CCCC3)C(=O)C.Ic1c2N([C@H]3[C@@H](c2cc(c1)C)CCCC3)C(=O)C
• Title of publication: One Product, Two Pathways: Initially Divergent Radical Reactions Reconverge To Form a Single Product in High Yield
• Authors of publication: Achim Bruch; Roland Fröhlich; Stefan Grimme; Armido Studer; Dennis P. Curran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16270 - 16276
• a: 8.7052 ± 0.0002 Å
• b: 9.0837 ± 0.0002 Å
• c: 9.9412 ± 0.0003 Å
• α: 114.065 ± 0.002°
• β: 93.81 ± 0.002°
• γ: 97.318 ± 0.001°
• Cell volume: 705.82 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No