Information card for entry 7159640

Structure parameters

• Formula: C24 H29 N3 O4
• Calculated formula: C24 H29 N3 O4
• SMILES: c12c(c3ccccc3[nH]2)[C@@H](C)[C@@H]2[C@H](CCn3c2ncc3)[C@]1(CO)C(=O)OC.CC(=O)C
• Title of publication: Alscholarines A and B, two rearranged monoterpene indole alkaloids from <i>Alstonia scholaris</i>.
• Authors of publication: Zhan, Guanqun; Zhang, Fuxin; Yang, Kailing; Yang, Tao; Zhou, Ruixi; Chen, Wenwen; Zhang, Jingwei; Zhang, Xinxin; Guo, Zengjun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 40
• Pages of publication: 8190 - 8196
• a: 11.4154 ± 0.0014 Å
• b: 8.0858 ± 0.001 Å
• c: 11.9564 ± 0.0014 Å
• α: 90°
• β: 99.308 ± 0.002°
• γ: 90°
• Cell volume: 1089.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: Synchrotron
• Diffraction radiation X-ray symbol: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No