Information card for entry 4028989

Structure parameters

• Formula: C24 H21 N O3 S
• Calculated formula: C24 H21 N O3 S
• SMILES: S(=O)(=O)(N1C(=O)[C@@H]([C@@H]1c1ccccc1)/C=C/c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@H]([C@H]1c1ccccc1)/C=C/c1ccccc1)c1ccc(cc1)C
• 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: 21.215 ± 0.007 Å
• b: 5.6844 ± 0.0012 Å
• c: 17.143 ± 0.006 Å
• α: 90°
• β: 100.435 ± 0.007°
• γ: 90°
• Cell volume: 2033.2 ± 1.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.3672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No