Information card for entry 7151472

Structure parameters

• Formula: C13 H12 Br2 N2 O Zn
• Calculated formula: C13 H12 Br2 N2 O Zn
• SMILES: [Zn]1(Br)(Br)[n]2ccccc2C=N(=[O]1)Cc1ccccc1
• Title of publication: An investigation of the Lewis acid mediated 1,3-dipolar cycloaddition between N-benzyl-C-(2-pyridyl)nitrone and allylic alcohol. Direct entry to isoxazolidinyl C-nucleosidesElectronic supplementary information (ESI) available: optimized geometries (PDB format). See http://www.rsc.org/suppdata/ob/b3/b304112c/
• Authors of publication: Merino, Pedro; Tejero, Tomas; Laguna, Mariano; Cerrada, Elena; Moreno, Ana; Lopez, Jose A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 13
• Pages of publication: 2336
• a: 7.2668 ± 0.0007 Å
• b: 8.1141 ± 0.0009 Å
• c: 12.9245 ± 0.0015 Å
• α: 87.864 ± 0.009°
• β: 80.786 ± 0.009°
• γ: 84.422 ± 0.009°
• Cell volume: 748.5 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No