Crystallography Open Database

Information card for entry 1559094

Preview

Coordinates	1559094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 O5.5
Calculated formula	C20 H24 O5.5
SMILES	O.O=C1C(C2=C(O)C(=O)C(=C(CCC3=CCOC3=O)[C@@]2(C)CC1)C)(C)C
Title of publication	Structurally Diverse Labdane Diterpenoids from <i>Leonurus japonicus</i> and Their Anti-inflammatory Properties in LPS-Induced RAW264.7 Cells.
Authors of publication	Zhang, Xing-Jie; Zhong, Wei-Mao; Liu, Rui-Xue; Wang, Yong-Mei; Luo, Ting; Zou, Yan; Qin, Hua-Yan; Li, Xiao-Li; Zhang, Ruihan; Xiao, Wei-Lie
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	9
Pages of publication	2545 - 2558
a	7.7633 ± 0.0002 Å
b	10.4691 ± 0.0003 Å
c	22.3209 ± 0.0007 Å
α	90°
β	90.211 ± 0.001°
γ	90°
Cell volume	1814.11 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0782
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1916
Weighted residual factors for all reflections included in the refinement	0.2016
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1559094.cif
257123	2020-10-04	cif/ Updating files of 1559094, 1559095 Original log message: Adding full bibliography for 1559094--1559095.cif.	1559094.cif
256463	2020-09-17	cif/ Adding structures of 1559094 via cif-deposit CGI script.	1559094.cif