Crystallography Open Database

Information card for entry 7058203

Preview

Coordinates	7058203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O10 S
Calculated formula	C27 H27 N O10 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	8.6392 ± 0.0004 Å
b	41.645 ± 0.0017 Å
c	7.5384 ± 0.0004 Å
α	90°
β	109.806 ± 0.006°
γ	90°
Cell volume	2551.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1094
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7058203.cif
213783	2019-02-22	cif/ Adding structures of 7058202, 7058203, 7058204 via cif-deposit CGI script.	7058203.cif