Information card for entry 7229151

Structure parameters

• Chemical name: secopierisformoside K
• Formula: C31 H46 O16
• Calculated formula: C31 H46 O16
• SMILES: O=C(O[C@H]1[C@@]23[C@H]([C@](O)(C)[C@H]4[C@@](OC(=O)C4)([C@](COC(=O)C)(O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)CC[C@H]1[C@@](O)(C)[C@@H]3OC(=O)C)CC.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: 11.0687 ± 0.0002 Å
• b: 12.2272 ± 0.0004 Å
• c: 23.802 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3221.34 ± 0.14 ų
• Cell temperature: 102.3 K
• Ambient diffraction temperature: 102.3 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No