Crystallography Open Database

Information card for entry 1559506

Preview

Coordinates	1559506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H35 O5.5
Calculated formula	C26 H34 O5.5
SMILES	O1[C@H]([C@@]2([C@]3(CC[C@H](O)C(C)(C)[C@@H]3CC2)C)C)Cc2c1c1c(oc2=O)cc(OC)cc1C.O
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	6.784 ± 0.003 Å
b	23.336 ± 0.007 Å
c	29.173 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	4618 ± 3 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	0.1765
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for significantly intense reflections	0.2369
Weighted residual factors for all reflections included in the refinement	0.3035
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1559506.cif
259527	2020-12-04	cif/ Updating files of 1559506, 1559507 Original log message: Adding full bibliography for 1559506--1559507.cif.	1559506.cif
259126	2020-11-13	cif/ Adding structures of 1559506 via cif-deposit CGI script.	1559506.cif