Information card for entry 7153946

Structure parameters

• Formula: C13 H13 Br Cl3 N O2
• Calculated formula: C13 H13 Br Cl3 N O2
• SMILES: BrCC(NC(=O)C(Cl)(Cl)Cl)/C=C/c1cc(OC)ccc1
• Title of publication: N-Bromoacetamide-mediated domino cyclization and elimination of homoallylic trichloroacetimidates: a novel approach toward the synthesis of 1-bromo-2-amino-3-butene derivatives.
• Authors of publication: Zhu, Rui; Yu, Kai; Gu, Zhenhua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 34
• Pages of publication: 6653 - 6660
• a: 12.1328 ± 0.0011 Å
• b: 13.7151 ± 0.0015 Å
• c: 10.0433 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1671.2 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No