Crystallography Open Database

Information card for entry 4033331

Preview

Coordinates	4033331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 O4
Calculated formula	C20 H32 O4
SMILES	O1[C@H]2C=C(CCC=C(CC[C@@H](O)[C@@]1(CC[C@@H]2C(C)C)C)C(=O)O)C
Title of publication	Quorumolides A-C, Three Cembranoids from Euphorbia antiquorum.
Authors of publication	Qi, Wei-Yan; Zhao, Jin-Xin; Wei, Wen-Jun; Gao, Kun; Yue, Jian-Min
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	1041 - 1045
a	9.2188 ± 0.0001 Å
b	10.6982 ± 0.0002 Å
c	19.9113 ± 0.0003 Å
α	90°
β	101.668 ± 0.001°
γ	90°
Cell volume	1923.16 ± 0.05 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0407
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
227565 (current)	2019-11-12	cif/ Updating files of 4033331, 4033332 Original log message: Adding full bibliography for 4033331--4033332.cif.	4033331.cif
204949	2018-01-09	cif/ Adding structures of 4033331 via cif-deposit CGI script.	4033331.cif