Information card for entry 7158082

Structure parameters

• Formula: C24 H16 Cl N O S
• Calculated formula: C24 H16 Cl N O S
• SMILES: Clc1cc(C#C[C@]2(N=C(SC2=O)c2ccccc2)Cc2ccccc2)ccc1
• Title of publication: Asymmetric catalytic alkynylation of thiazolones and azlactones for synthesis of quaternary α-amino acid precursors.
• Authors of publication: Meng, Beibei; Shi, Qian; Meng, Yuan; Chen, Jie; Cao, Weiguo; Wu, Xiaoyu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5087 - 5092
• a: 10.7761 ± 0.0005 Å
• b: 8.5009 ± 0.0004 Å
• c: 11.6925 ± 0.0005 Å
• α: 90°
• β: 112.539 ± 0.002°
• γ: 90°
• Cell volume: 989.3 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No