Crystallography Open Database

Information card for entry 7157381

Preview

Coordinates	7157381.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Xylarilongipin A
Formula	C19 H30 O3
Calculated formula	C19 H30 O3
SMILES	O.O[C@@]12[C@H]3[C@@](C45C(=C[C@H]3OC2)CC(C)(CC4)CC5)(CCC1)C
Title of publication	Diterpenes with bicyclo[2.2.2]octane moieties from the fungicolous fungus Xylaria longipes HFG1018.
Authors of publication	Chen, He-Ping; Li, Jing; Zhao, Zhen-Zhu; Li, Xinyang; Liu, Shui-Lin; Wang, Qing-Yuan; Liu, Ji-Kai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	13
Pages of publication	2410 - 2415
a	7.5487 ± 0.0002 Å
b	6.7333 ± 0.0002 Å
c	15.8235 ± 0.0005 Å
α	90°
β	93.459 ± 0.001°
γ	90°
Cell volume	802.81 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0338
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
250365 (current)	2020-04-05	cif/ Updating files of 7157381, 7157382, 7157383 Original log message: Adding full bibliography for 7157381--7157383.cif.	7157381.cif
249222	2020-03-10	cif/ Adding structures of 7157381, 7157382, 7157383 via cif-deposit CGI script.	7157381.cif