Information card for entry 1514680

Structure parameters

• Formula: C12 H11 Cl4 F I N O
• Calculated formula: C12 H11 Cl4 F I N O
• SMILES: ClCC[C@@](c1cccc(c1)F)(NC(=O)C(Cl)(Cl)Cl)CI
• Title of publication: Chiral β-Iodoamines by Urea-Catalyzed Iodocyclization of Trichloroacetimidates.
• Authors of publication: Brindle, Cheyenne S.; Yeung, Charles S.; Jacobsen, Eric N.
• Journal of publication: Chemical sciences journal
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2100
• a: 9.9921 ± 0.0004 Å
• b: 17.5041 ± 0.0006 Å
• c: 18.6434 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3260.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No