Crystallography Open Database

Information card for entry 4033332

Preview

Coordinates	4033332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	O1[C@H]2C=C(C[C@@H]3OC(=O)C(=C3)CC[C@@H](O)[C@@]1(CC[C@@H]2C(C)C)C)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	6.1442 ± 0.0001 Å
b	11.1047 ± 0.0001 Å
c	13.2427 ± 0.0001 Å
α	90°
β	91.632 ± 0.001°
γ	90°
Cell volume	903.176 ± 0.018 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0346
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	4033332.cif
204950	2018-01-09	cif/ Adding structures of 4033332 via cif-deposit CGI script.	4033332.cif