Information card for entry 4035932

Structure parameters

• Formula: C9 H9 Cl6 O2 Sb
• Calculated formula: C9 H9 Cl6 O2 Sb
• SMILES: [Sb](Cl)(Cl)(Cl)(Cl)(Cl)[O]=C(OCCCl)c1ccccc1
• Title of publication: Mechanistic and Synthetic Implications of the Diol-Ritter Reaction: Unexpected Yet Reversible Pathways in the Regioselective Synthesis of Vicinal-Aminoalcohols.
• Authors of publication: Ondari, Mark E.; Klosin, Jerzy; Froese, Robert D. J.; Kruper, William R.; MacDonald, Jason; Arriola, Dan J.; Bell, Bruce M.; Briggs, John R.; Kruper, William J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 8
• Pages of publication: 4715 - 4722
• a: 6.4833 ± 0.0002 Å
• b: 18.1783 ± 0.0006 Å
• c: 13.2669 ± 0.0004 Å
• α: 90°
• β: 101.976 ± 0.001°
• γ: 90°
• Cell volume: 1529.54 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No