Information card for entry 4028270

Structure parameters

• Formula: C16 H16 Cl2 N2 O3
• Calculated formula: C16 H16 Cl2 N2 O3
• Title of publication: Rearrangement of 4-Amino-3-halo-pyridines by Nucleophilic Aromatic Substitution
• Authors of publication: Matthäus Getlik; Brian J. Wilson; M. Monzur Morshed; Iain D. G. Watson; Doris Tang; Pandiaraju Subramanian; Rima Al-awar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5705 - 5710
• a: 13.405 ± 0.002 Å
• b: 4.6947 ± 0.0006 Å
• c: 26.649 ± 0.004 Å
• α: 90°
• β: 104.114 ± 0.003°
• γ: 90°
• Cell volume: 1626.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No