Crystallography Open Database

Information card for entry 1565511

Preview

Coordinates	1565511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	O[C@]([C@@H]1OC(=O)C2=C[C@H](O)[C@@H]3[C@@]([C@H]2C1)(CCCC3(C)C)C)(C=C)C
Title of publication	Sublyratins A-O, Labdane-Type Diterpenoids from <i>Croton sublyratus</i>.
Authors of publication	Qi, Jing-Jing; Zhou, Jun-Su; Zhang, Yan; Fan, Yao-Yue; Zhou, Bin; Liu, Hong-Chun; Zhao, Jin-Xin; Yue, Jian-Min
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	11
Pages of publication	2971 - 2980
a	6.1966 ± 0.0002 Å
b	14.5187 ± 0.0006 Å
c	20.0035 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1799.65 ± 0.12 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0378
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
271089 (current)	2021-12-04	cif/ Adding structures of 1565511 via cif-deposit CGI script.	1565511.cif