Information card for entry 7246574

Structure parameters

• Formula: C15 H20 N3 O4.5
• Calculated formula: C15 H19 N3 O4.5
• SMILES: O=C(N([C@H]1CN(c2ccc(C(=O)OC)cc2)C(=O)NC1)C)C.O
• Title of publication: Discovery of nontriterpenoids from the rot roots of Panax notoginseng with cytotoxicity and their molecular docking study and experimental validation
• Authors of publication: Shang, Jia-Huan; Qiao, Yi-Jun; Zhu, Hong-Tao; Wang, Dong; Yang, Chong-Ren; Zhang, Ying-Jun
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 11037 - 11043
• a: 28.207 ± 0.001 Å
• b: 6.1502 ± 0.0002 Å
• c: 22.3583 ± 0.0007 Å
• α: 90°
• β: 117.563 ± 0.002°
• γ: 90°
• Cell volume: 3438.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No