Information card for entry 4514914

Structure parameters

• Formula: C19 H20 N2 O6
• Calculated formula: C19 H20 N2 O6
• SMILES: O=N(=O)c1ccc([C@@H]2N[C@H](C(=O)OC)Cc3c2cc(OC)c(OC)c3)cc1
• 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: 8.2378 ± 0.0004 Å
• b: 8.6386 ± 0.0004 Å
• c: 12.0226 ± 0.0006 Å
• α: 90°
• β: 99.287 ± 0.003°
• γ: 90°
• Cell volume: 844.35 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No