Information card for entry 4028990

Structure parameters

• Formula: C23 H22 Br N O4 S
• Calculated formula: C23 H22 Br N O4 S
• SMILES: Brc1ccc([C@H](NS(=O)(=O)c2ccc(cc2)C)[C@@H](C(=O)OC)c2ccccc2)cc1
• Title of publication: Isothiourea-Catalyzed Asymmetric Synthesis of β-Lactams and β-Amino Esters from Arylacetic Acid Derivatives and N-Sulfonylaldimines.
• Authors of publication: Smith, Siobhan R.; Douglas, James; Prevet, Hugues; Shapland, Peter; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1626 - 1639
• a: 9.9059 ± 0.0013 Å
• b: 13.8595 ± 0.0018 Å
• c: 16.783 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2304.2 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No