Information card for entry 4121085

Structure parameters

• Formula: C20 H20 N2 O
• Calculated formula: C20 H20 N2 O
• SMILES: O=C1N(Cc2ccccc2)c2ccccc2[C@@]2(CCN=C2)[C@H]1C.O=C1N(Cc2ccccc2)c2ccccc2[C@]2(CCN=C2)[C@@H]1C
• Title of publication: Radical Cyclizations of Cyclic Ene Sulfonamides Occur with β-Elimination of Sulfonyl Radicals to Form Polycyclic Imines
• Authors of publication: Hanmo Zhang; E. Ben Hay; Steven J. Geib; Dennis P. Curran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16610 - 16617
• a: 32.01 ± 0.03 Å
• b: 5.88 ± 0.005 Å
• c: 17.369 ± 0.014 Å
• α: 90°
• β: 102.83 ± 0.03°
• γ: 90°
• Cell volume: 3188 ± 5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No