Information card for entry 4024592

Structure parameters

• Formula: C25 H26 Br N O4 S
• Calculated formula: C25 H26 Br N O4 S
• SMILES: Br[C@@H]([C@H](CS(c1ccc(cc1)C)=O)O)[C@@H](c1ccccc1)NC(=O)OCc1ccccc1
• Title of publication: A Versatile Route to (E)- and (Z)-2-Hydroxy-3,4-unsaturated Disubstituted Sulfilimines and Their Haloamidation Reaction
• Authors of publication: Sadagopan Raghavan; Shaik Mustafa; B. Sridhar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4499 - 4507
• a: 5.7253 ± 0.0009 Å
• b: 24.706 ± 0.004 Å
• c: 8.5593 ± 0.0014 Å
• α: 90°
• β: 93.664 ± 0.002°
• γ: 90°
• Cell volume: 1208.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No