Information card for entry 7224038

Structure parameters

• Formula: C18 H22 N2 O5
• Calculated formula: C18 H22 N2 O5
• SMILES: O=C1N2[C@@](c3[nH]c4cc(OC)ccc4c3CC2)(O[C@@H](C1)[C@H](O)CO)C
• 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: 13.7436 ± 0.0002 Å
• b: 13.7436 ± 0.0002 Å
• c: 7.5954 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1242.46 ± 0.03 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No