Crystallography Open Database

Information card for entry 7061776

Preview

Coordinates	7061776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O5
Calculated formula	C15 H20 O5
Title of publication	Two undescribed pairs of isoprenyl hydroxybenzoic acid derivatives from coculture of Pestalotiopsis sp. and Penicillium bialowiezense: enantioseparation and their absolute configurations
Authors of publication	Li, Fengli; Huang, Zhangyan; Mo, Shuyuan; Gu, Saisai; Zhang, Sitian; Yang, Beiye; Wang, Jianping; Hu, Zhengxi; Zhang, Yonghui
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	36
Pages of publication	17149 - 17152
a	4.9574 ± 0.0005 Å
b	11.4656 ± 0.0007 Å
c	13.002 ± 0.0008 Å
α	107.096 ± 0.006°
β	100.136 ± 0.007°
γ	93.672 ± 0.006°
Cell volume	690.06 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
278446 (current)	2022-10-07	cif/ Updating files of 7061776 Original log message: Adding full bibliography for 7061776.cif.	7061776.cif
277569	2022-09-02	cif/ Adding structures of 7061776 via cif-deposit CGI script.	7061776.cif