Information card for entry 4029031

Structure parameters

• Formula: C13 H12 Cl3 N O
• Calculated formula: C13 H12 Cl3 N O
• SMILES: ClC(Cl)(Cl)C1=N[C@@H](C[C@@H](O1)c1ccccc1)C=C.ClC(Cl)(Cl)C1=N[C@H](C[C@H](O1)c1ccccc1)C=C
• Title of publication: Stereoselective Synthesis of 1,3-Amino Alcohols by the Pd-Catalyzed Cyclization of Trichloroacetimidates.
• Authors of publication: Xie, Yuanzhen; Yu, Kai; Gu, Zhenhua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1289
• a: 8.5026 ± 0.0004 Å
• b: 18.063 ± 0.0008 Å
• c: 18.5086 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2842.6 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No