Information card for entry 1502089

Structure parameters

• Formula: C16 H18 Br N O4 S
• Calculated formula: C16 H18 Br N O4 S
• SMILES: Brc1ccc(cc1)[C@H](CN(=O)=O)[C@H]1C=C(C(=O)O1)SC(C)(C)C
• Title of publication: Enantioselective direct vinylogous Michael addition of functionalized furanones to nitroalkenes catalyzed by an axially chiral guanidine base.
• Authors of publication: Terada, Masahiro; Ando, Kenichi
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2026 - 2029
• a: 6.224 ± 0.003 Å
• b: 17.136 ± 0.007 Å
• c: 49.434 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5272 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No