Information card for entry 1514678

Structure parameters

• Formula: C18 H15 Cl3 I N O
• Calculated formula: C18 H15 Cl3 I N O
• SMILES: c1c(cccc1c1ccccc1)[C@@]1(CCOC(=N1)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: 6.2501 ± 0.0001 Å
• b: 10.0275 ± 0.0002 Å
• c: 30.1617 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1890.32 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0241
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No