Information card for entry 1518118

Structure parameters

• Formula: C23 H19 N O3 S2
• Calculated formula: C23 H19 N O3 S2
• SMILES: s1c([C@H]2[C@H]3N(C(=O)[C@@H]2C(=O)c2ccccc2O)CCC\3=C/c2sccc2)ccc1.s1c([C@@H]2[C@@H]3N(C(=O)[C@H]2C(=O)c2ccccc2O)CCC\3=C/c2sccc2)ccc1
• Title of publication: Microwave-Promoted, Metal- and Catalyst-Free Decarboxylative α,β-Difunctionlization of Secondary α-Amino Acids via Pseudo-Four-Component Reactions.
• Authors of publication: Manjappa, Kiran B.; Jhang, Wei-Fang; Huang, Shin-Yi; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5690 - 5693
• a: 7.4122 ± 0.0002 Å
• b: 19.7006 ± 0.0007 Å
• c: 14.0756 ± 0.0005 Å
• α: 90°
• β: 99.641 ± 0.003°
• γ: 90°
• Cell volume: 2026.36 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No