Information card for entry 4514912

Structure parameters

• Formula: C25 H27 N3 O6
• Calculated formula: C25 H27 N3 O6
• SMILES: O(c1cc2[C@@H](N3C(=O)CN(C4CCCC4)C(=O)[C@@H]3Cc2cc1OC)c1ccc(N(=O)=O)cc1)C
• 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: 5.4995 ± 0.0011 Å
• b: 18.143 ± 0.004 Å
• c: 22.295 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2224.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No