Crystallography Open Database

Information card for entry 1559507

Preview

Coordinates	1559507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 O5
Calculated formula	C26 H32 O5
SMILES	O1[C@H]([C@@]2([C@@]3([C@H](C(C)(C)C(=O)CC3)CC2)C)C)Cc2c1c1c(oc2=O)cc(OC)cc1C
Title of publication	Penisarins A and B, Sesquiterpene Coumarins Isolated from an Endophytic <i>Penicillium</i> sp.
Authors of publication	Li, Wei; Shao, Ya-Ting; Yin, Tian-Peng; Yan, Hui; Shen, Bao-Chun; Li, Yuan-Yi; Xie, Hui-Ding; Sun, Zhong-Wen; Ma, Yu-Lu
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	11
Pages of publication	3471 - 3475
a	28.0904 ± 0.0007 Å
b	6.9424 ± 0.0002 Å
c	11.1265 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2169.83 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
259527 (current)	2020-12-04	cif/ Updating files of 1559506, 1559507 Original log message: Adding full bibliography for 1559506--1559507.cif.	1559507.cif
259127	2020-11-13	cif/ Adding structures of 1559507 via cif-deposit CGI script.	1559507.cif