Crystallography Open Database

Information card for entry 1555159

Preview

Coordinates	1555159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O5
Calculated formula	C20 H19 N O5
SMILES	O1[C@@H]2[C@@H]3OC(=O)[C@]12CC/C=C(\CC1=C3C(=O)C2=C(C1=O)C=CCCN2)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	10.0737 ± 0.0005 Å
b	6.1334 ± 0.00019 Å
c	13.8766 ± 0.0006 Å
α	90°
β	107.776 ± 0.005°
γ	90°
Cell volume	816.45 ± 0.06 Å³
Cell temperature	109.2 ± 0.5 K
Ambient diffraction temperature	109.2 ± 0.5 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1555159.cif