Information card for entry 4028986

Structure parameters

• Formula: C19 H18 Br N O3 S
• Calculated formula: C19 H18 Br N O3 S
• SMILES: Brc1ccc([C@H]2N(S(=O)(=O)c3ccc(cc3)C)C(=O)[C@H]2/C=C/C)cc1
• Title of publication: Isothiourea-mediated asymmetric functionalization of 3-alkenoic acids.
• Authors of publication: Morrill, Louis C.; Smith, Samuel M.; 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: 1640 - 1655
• a: 5.8546 ± 0.0015 Å
• b: 12.369 ± 0.003 Å
• c: 25.48 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1845.1 ± 0.8 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: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No