Crystallography Open Database

Information card for entry 1555160

Preview

Coordinates	1555160.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	clavilactone A
Formula	C16 H14 O5
Calculated formula	C16 H14 O5
SMILES	Oc1ccc(O)c2c1[C@H]1OC(=O)[C@@]3(O[C@H]13)CC/C=C(\C2)C
Title of publication	Clavipines A‒C, antiproliferative meroterpenoids with a fused azepine skeleton from the basidiomycete Clitocybe clavipes
Authors of publication	Sun, Zhaocui; Zhu, Nailiang; Zhou, Man; Huo, Xiaowei; Wu, Haifeng; Tian, Yu; Yang, Junshan; Ma, Guoxu; Yang, Yan-Long; Xu, Xudong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	22
Pages of publication	3759
a	8.594 ± 0.0003 Å
b	11.8962 ± 0.0008 Å
c	13.1105 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1340.36 ± 0.11 Å³
Cell temperature	109.65 ± 0.1 K
Ambient diffraction temperature	109.65 ± 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	0.0389
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
238356 (current)	2019-11-24	cif/ Adding structures of 1555159, 1555160 via cif-deposit CGI script.	1555160.cif