Crystallography Open Database

Information card for entry 7229151

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229151.cif
200819	2017-09-13	cif/ Adding structures of 7229149, 7229150, 7229151, 7229152 via cif-deposit CGI script.	7229151.cif