Crystallography Open Database

Information card for entry 7058202

Preview

Coordinates	7058202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 N O7 S
Calculated formula	C26 H27 N O7 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	8.1697 ± 0.0018 Å
b	14.797 ± 0.004 Å
c	19.644 ± 0.005 Å
α	90°
β	96.45 ± 0.02°
γ	90°
Cell volume	2359.7 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.256
Residual factor for significantly intense reflections	0.1185
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.2029
Goodness-of-fit parameter for all reflections included in the refinement	0.878
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.	7058202.cif
213783	2019-02-22	cif/ Adding structures of 7058202, 7058203, 7058204 via cif-deposit CGI script.	7058202.cif