Crystallography Open Database

Information card for entry 7157382

Preview

Coordinates	7157382.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Xylarilongipin B
Formula	C20 H28 O3
Calculated formula	C20 H28 O3
SMILES	O[C@@H]1C[C@@]2(C34C(=C[C@H]5OC(=O)[C@@]([C@@H]25)(C)C1)CC(C)(CC3)CC4)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	7.6786 ± 0.0003 Å
b	10.5655 ± 0.0004 Å
c	40.1904 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3260.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0833
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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.	7157382.cif
249222	2020-03-10	cif/ Adding structures of 7157381, 7157382, 7157383 via cif-deposit CGI script.	7157382.cif