Information card for entry 1514681

Structure parameters

• Formula: C13 H11 Cl3 N2 O
• Calculated formula: C13 H11 Cl3 N2 O
• SMILES: c1ccccc1[C@@]12CCO[C@@](C(Cl)(Cl)Cl)(C#N)N2C1
• 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: 11.2235 ± 0.0016 Å
• b: 11.7597 ± 0.0017 Å
• c: 20.531 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2709.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No