Crystallography Open Database

Information card for entry 1560132

Preview

Coordinates	1560132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	C1CC[C@]([C@H]2CCC3=C[C@](CC[C@H]3[C@]12C)([C@H]1CO1)C)(C(=O)O)C
Title of publication	Diterpenoids and Diacetylenes from the Roots of <i>Aralia cordata</i> with Inhibitory Effects on Nitric Oxide Production.
Authors of publication	Kim, Jun Gu; Lee, Jin Woo; Le, Thi Phuong Linh; Han, Jae Sang; Kwon, Haeun; Lee, Dongho; Hong, Jin Tae; Kim, Youngsoo; Lee, Mi Kyeong; Hwang, Bang Yeon
Journal of publication	Journal of natural products
Year of publication	2021
a	11.7561 ± 0.0006 Å
b	21.9863 ± 0.0011 Å
c	14.0957 ± 0.0007 Å
α	90°
β	101.427 ± 0.002°
γ	90°
Cell volume	3571.1 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0315
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
261149 (current)	2021-01-23	cif/ Adding structures of 1560132 via cif-deposit CGI script.	1560132.cif