Information card for entry 7245872

Structure parameters

• Chemical name: 1-(2-(1<i>H</i>-indol-3-yl)ethyl)-4-benzyl-3-hydroxy-3,6- diphenylpiperazine-2,5-dione
• Formula: C33 H29 N3 O3
• Calculated formula: C33 H29 N3 O3
• SMILES: O=C1N(CCc2c3ccccc3[nH]c2)[C@@H](C(=O)N([C@@]1(O)c1ccccc1)Cc1ccccc1)c1ccccc1.O=C1N(CCc2c3ccccc3[nH]c2)[C@H](C(=O)N([C@]1(O)c1ccccc1)Cc1ccccc1)c1ccccc1
• Title of publication: An intramolecular hydrogen bond-promoted “green” Ugi cascade reaction for the synthesis of 2,5-diketopiperazines with anticancer activity
• Authors of publication: Li, Jie; Huang, Jiu Hong; Wang, Jing Ya; Xu, Zhi Gang; Chen, Zhong Zhu; Lei, Jie
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 51
• Pages of publication: 33175 - 33179
• a: 7.1229 ± 0.0008 Å
• b: 12.8851 ± 0.0013 Å
• c: 15.0472 ± 0.0015 Å
• α: 92.354 ± 0.002°
• β: 103.338 ± 0.002°
• γ: 91.502 ± 0.002°
• Cell volume: 1341.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No