Information card for entry 4032538

Structure parameters

• Chemical name: AKSIII_099
• Formula: C15 H11 Br S
• Calculated formula: C15 H11 Br S
• SMILES: Brc1ccc([C@@H]2Sc3c(C=C2)cccc3)cc1
• Title of publication: Catalytic Enantioselective Synthesis of 3,4-Unsubstituted Thiochromenes through Sulfa-Michael/Julia-Kocienski Olefination Cascade Reaction.
• Authors of publication: Simlandy, Amit Kumar; Mukherjee, Santanu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 4851 - 4858
• a: 10.9526 ± 0.0007 Å
• b: 11.6626 ± 0.001 Å
• c: 29.56 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3775.9 ± 0.5 ų
• Cell temperature: 102 ± 3 K
• Ambient diffraction temperature: 102 ± 3 K
• Number of distinct elements: 4
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No