Information card for entry 4032444

Structure parameters

• Chemical name: 3ak
• Formula: C15 H11 N O2 S
• Calculated formula: C15 H11 N O2 S
• SMILES: S1c2c(C=C[C@@H]1c1cc(N(=O)=O)ccc1)cccc2
• 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: 6.9573 ± 0.0007 Å
• b: 13.1585 ± 0.0013 Å
• c: 13.8579 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1268.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No