Information card for entry 4029996

Structure parameters

• Formula: C12 H12 Br N O5
• Calculated formula: C12 H12 Br N O5
• SMILES: c1(ccc(cc1)/C=C([C@@H](C(=O)OCC)O)/N(=O)=O)Br
• Title of publication: Organocatalytic kinetic resolution of racemic secondary nitroallylic alcohols combined with simultaneous desymmetrization of prochiral cyclic anhydrides.
• Authors of publication: Roy, Suparna; Chen, Kan-Fu; Gurubrahamam, Ramani; Chen, Kwunmin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 8955 - 8959
• a: 11.2767 ± 0.0007 Å
• b: 5.3947 ± 0.0003 Å
• c: 11.4249 ± 0.0008 Å
• α: 90°
• β: 108.049 ± 0.003°
• γ: 90°
• Cell volume: 660.83 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No