Information card for entry 4028271

Structure parameters

• Formula: C16 H16 Br Cl N2 O3
• Calculated formula: C16 H16 Br Cl N2 O3
• SMILES: Brc1c(C(Cl)C(=O)NCc2c(OC)cc(OC)cc2)ccnc1
• 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: 13.4067 ± 0.0006 Å
• b: 4.7337 ± 0.0002 Å
• c: 26.7972 ± 0.0013 Å
• α: 90°
• β: 104.096 ± 0.003°
• γ: 90°
• Cell volume: 1649.43 ± 0.13 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No