Information card for entry 4101904

Structure parameters

• Formula: C10 H14 I N O3
• Calculated formula: C10 H14 I N O3
• SMILES: I[C@H]1CC[C@H]2N(C(=O)OC2)C(=O)[C@@H](C1)C.I[C@@H]1CC[C@@H]2N(C(=O)OC2)C(=O)[C@H](C1)C
• Title of publication: Efficient Regio- and Stereoselective Formation of Azocan-2-ones via 8-EndoCyclization of α-Carbamoyl Radicals
• Authors of publication: Xinqiang Fang; Kun Liu; Chaozhong Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2274 - 2283
• a: 6.84 ± 0.008 Å
• b: 7.013 ± 0.008 Å
• c: 13.178 ± 0.015 Å
• α: 79.04 ± 0.02°
• β: 89.21 ± 0.02°
• γ: 73.583 ± 0.019°
• Cell volume: 594.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No