Information card for entry 7224039

Structure parameters

• Formula: C15 H17 N3 O4
• Calculated formula: C15 H17 N3 O4
• SMILES: n1c2n(c(=O)c3ccccc13)CC2(O)C1=N(=O)CCC1.O
• Title of publication: Peganumine B-I and two enantiomers, new alkaloids from the seeds of Peganum harmala Linn and its potential cytotoxicity and cholinesterases inhibitory activities
• Authors of publication: Yang, Yadi; Cheng, Xuemei; Liu, Wei; Han, Zhu-zhen; Chou, Guixin; Wang, Ying; Sun, Duxin; Wang, Zhengtao; Wang, Changhong
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.7205 ± 0.0002 Å
• b: 11.7474 ± 0.0001 Å
• c: 11.4676 ± 0.0001 Å
• α: 90°
• β: 107.73°
• γ: 90°
• Cell volume: 1375.61 ± 0.03 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No