Information card for entry 4028988

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: 12.737 ± 0.005 Å
• b: 16.582 ± 0.005 Å
• c: 11.105 ± 0.004 Å
• α: 90°
• β: 114.931 ± 0.007°
• γ: 90°
• Cell volume: 2126.9 ± 1.3 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: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No