Information card for entry 7154816

Structure parameters

• Chemical name: AKS_I_393_01
• Formula: C20 H17 Br N4 O4 S
• Calculated formula: C20 H17 Br N4 O4 S
• SMILES: Brc1ccc(cc1)[C@H]([C@]1(OC(=O)C=C1)C)CS(=O)(=O)c1n(nnn1)c1ccccc1.Brc1ccc(cc1)[C@@H]([C@@]1(OC(=O)C=C1)C)CS(=O)(=O)c1n(nnn1)c1ccccc1
• Title of publication: Catalytic asymmetric formal γ-allylation of deconjugated butenolides.
• Authors of publication: Simlandy, Amit K.; Mukherjee, Santanu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5659 - 5664
• a: 8.1772 ± 0.0005 Å
• b: 9.7706 ± 0.0005 Å
• c: 13.9947 ± 0.0008 Å
• α: 70.184 ± 0.002°
• β: 73.97 ± 0.002°
• γ: 83.379 ± 0.002°
• Cell volume: 1010.72 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0437
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No