Information card for entry 1502925

Structure parameters

• Formula: C12 H15 N O5
• Calculated formula: C12 H15 N O5
• SMILES: n12c(C=O)ccc1CO[C@]1(O[C@@H]([C@@H](O)C1)CO)C2
• Title of publication: Acortatarins A and B, two novel antioxidative spiroalkaloids with a naturally unusual morpholine motif from Acorus tatarinowii.
• Authors of publication: Tong, Xiao-Gang; Zhou, Li-Li; Wang, Yue-Hu; Xia, Chengfeng; Wang, Ye; Liang, Min; Hou, Fan-Fan; Cheng, Yong-Xian
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1844 - 1847
• a: 7.206 ± 0.0011 Å
• b: 7.0551 ± 0.0011 Å
• c: 11.5524 ± 0.0017 Å
• α: 90°
• β: 97.855 ± 0.003°
• γ: 90°
• Cell volume: 581.8 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No