Information card for entry 7229149

Structure parameters

• Chemical name: secopierisformoside G
• Formula: C32 H48 O16
• Calculated formula: C32 H42 O16
• SMILES: O1C(=O)C[C@@H]2[C@]1([C@H](OC(=O)C)[C@@H](OC(=O)CC)[C@@]13[C@@H](CC[C@@H]([C@](OC(=O)C)([C@@H]1OC(=O)C)C)[C@H]3OC(=O)C)[C@]2(O)C)[C@@]1(OC1)C.OC.O
• Title of publication: Biological and chemical guided isolation of 3,4-secograyanane diterpenoids from the roots of Pieris formosa
• Authors of publication: Niu, Chang-Shan; Li, Yong; Liu, Yun-Bao; Ma, Shuang-Gang; Liu, Fei; Li, Li; Xu, Song; Wang, Xiao-Jing; Liu, Sheng; Wang, Ru-Bing; Qu, Jing; Yu, Shi-Shan
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 69
• Pages of publication: 43921
• a: 12.8374 ± 0.0003 Å
• b: 10.8913 ± 0.0003 Å
• c: 24.3599 ± 0.0006 Å
• α: 90°
• β: 99.441 ± 0.002°
• γ: 90°
• Cell volume: 3359.77 ± 0.15 ų
• Cell temperature: 102.8 K
• Ambient diffraction temperature: 102.8 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No