Crystallography Open Database

Information card for entry 1555173

Preview

Coordinates	1555173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 O5
Calculated formula	C24 H32 O5
SMILES	O(CC1=C[C@]2(O)[C@@]3(O[C@@H]3C1=O)CC1=C(CC[C@H]3C(C)(C)CCC[C@]13C)C2)C(=O)C
Title of publication	Expanstines A‒D: four unusual isoprenoid epoxycyclohexenones generated by Penicillium expansum YJ-15 fermentation and photopromotion
Authors of publication	Wang, Jia-Peng; Shu, Yan; Liu, Shi-Xi; Hu, Jun-Tao; Sun, Cheng-Tong; Zhou, Hao; Gan, Dong; Cai, Xue-Yun; Pu, Wei; Cai, Le; Ding, Zhong-Tao
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	23
Pages of publication	3839
a	25.9119 ± 0.0007 Å
b	7.4654 ± 0.0002 Å
c	11.5725 ± 0.0003 Å
α	90°
β	107.999 ± 0.001°
γ	90°
Cell volume	2129.06 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
238367 (current)	2019-11-24	cif/ Adding structures of 1555173, 1555174 via cif-deposit CGI script.	1555173.cif