Information card for entry 1507679

Structure parameters

• Chemical name: Ethyl 6-(5-bromo-1H-indol-3-yl)-5-formyl-4-(3-methoxyphenyl)-3-nitrohex-(2E)-enoate
• Formula: C24 H23 Br N2 O6
• Calculated formula: C24 H23 Br N2 O6
• SMILES: c1(ccc2c(c1)c(c[nH]2)C[C@@H](C=O)[C@@H](c1cccc(c1)OC)/C(=C\C(=O)OCC)N(=O)=O)Br
• Title of publication: Three-component organocascade kinetic resolution of racemic nitroallylic acetates via sequential iminium/enamine asymmetric catalysis.
• Authors of publication: Roy, Suparna; Chen, Kwunmin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2496 - 2499
• a: 9.3506 ± 0.0003 Å
• b: 10.3827 ± 0.0004 Å
• c: 23.164 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2248.86 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.71
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No