Information card for entry 4514913

Structure parameters

• Formula: C23 H23 N2 O4 S
• Calculated formula: C24 H25.25 N2 O4 S
• Title of publication: Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.
• Authors of publication: Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming
• Journal of publication: ACS combinatorial science
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 336 - 344
• a: 14.811 ± 0.0013 Å
• b: 16.4734 ± 0.0014 Å
• c: 19.615 ± 0.0016 Å
• α: 100.872 ± 0.003°
• β: 90.005 ± 0.004°
• γ: 111.647 ± 0.004°
• Cell volume: 4355.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No