Crystallography Open Database

Information card for entry 7058204

Preview

Coordinates	7058204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N O8 S
Calculated formula	C27.9999 H32.9996 N O7.9999 S
Title of publication	Assembly of three pharmaceutical salts/cocrystals of tetrahydroberberine with sulfophenyl acids: improving the properties by formation of charge-assisted hydrogen bonds
Authors of publication	Liu, Lixin; Zou, Dongyu; Zhang, Yunan; Zhang, Dajun; Zhang, Yu; Zhang, Qiang; Wang, Jian; Zeng, Shaoyu; Wang, Conggang
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	12
Pages of publication	4886
a	8.2161 ± 0.0005 Å
b	11.8768 ± 0.0011 Å
c	15.3082 ± 0.0011 Å
α	68.593 ± 0.007°
β	83.02 ± 0.006°
γ	74.648 ± 0.007°
Cell volume	1340.59 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224997 (current)	2019-11-08	cif/ Updating files of 7058202, 7058203, 7058204 Original log message: Adding full bibliography for 7058202--7058204.cif.	7058204.cif
213783	2019-02-22	cif/ Adding structures of 7058202, 7058203, 7058204 via cif-deposit CGI script.	7058204.cif