Information card for entry 7126888

Structure parameters

• Formula: C20 H16 Br N O2 S
• Calculated formula: C20 H16 Br N O2 S
• SMILES: Brc1ccc([C@H](CC2=NS(=O)(=O)c3c2cccc3)C#CC2CC2)cc1
• Title of publication: Enantioselective zinc-mediated conjugate alkynylation of saccharin-derived 1-aza-butadienes.
• Authors of publication: Blay, Gonzalo; Castilla, Alvaro; Sanz, David; Sanz-Marco, Amparo; Vila, Carlos; Muñoz, M Carmen; Pedro, José R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 66
• Pages of publication: 9461 - 9464
• a: 7.4286 ± 0.0004 Å
• b: 7.2641 ± 0.0003 Å
• c: 17.1612 ± 0.0008 Å
• α: 90°
• β: 96.473 ± 0.002°
• γ: 90°
• Cell volume: 920.15 ± 0.08 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No