Crystallography Open Database

Information card for entry 7229149

Preview

Coordinates	7229149.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
200819 (current)	2017-09-13	cif/ Adding structures of 7229149, 7229150, 7229151, 7229152 via cif-deposit CGI script.	7229149.cif