Information card for entry 7056057

Structure parameters

• Formula: C21 H31 N O14 S
• Calculated formula: C21 H31 N O14 S
• SMILES: S([C@@H](CN(=O)=O)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)CC(=O)OCC
• Title of publication: Synthesis and antiproliferative activity of sulfa-Michael adducts and thiochromenes derived from carbohydrates
• Authors of publication: Luque-Agudo, V.; Albarrán-Velo, J.; Fernández-Bolaños, J. G.; López, O.; Light, M. E.; Padrón, J. M.; Lagunes, I.; Román, E.; Serrano, J. A.; Gil, M. V.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 3154
• a: 7.47001 ± 0.00014 Å
• b: 17.3307 ± 0.0003 Å
• c: 10.39519 ± 0.00018 Å
• α: 90°
• β: 102.89 ± 0.0018°
• γ: 90°
• Cell volume: 1311.85 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No