Crystallography Open Database

Information card for entry 1554901

Preview

Coordinates	1554901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	O1[C@@H]2[C@@]3(OC(=O)[C@H]([C@@]1(C=C[C@@](O)(CCC=C(CC2)C)C)CC3)C)C
Title of publication	Sarcoglaucins A-I, new antifouling cembrane-type diterpenes from the South China Sea soft coral Sarcophyton glaucum
Authors of publication	Zhang, Jing; Tang, Xuli; Han, Xiao; Feng, Danqing; Luo, Xiangchao; Ofwegen, Leen van; Li, Pinglin; Li, Guoqiang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	12
Pages of publication	2004
a	9.9964 ± 0.0003 Å
b	10.5385 ± 0.0003 Å
c	17.4587 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1839.22 ± 0.09 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.042
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238192 (current)	2019-11-24	cif/ Adding structures of 1554901 via cif-deposit CGI script.	1554901.cif