Crystallography Open Database

Information card for entry 7243582

Preview

Coordinates	7243582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37.5 N O7.25 S2
Calculated formula	C31 H37.5 N O7.25 S2
Title of publication	Desolvation induced crystal jumping: reversible hydration and dehydration of a spironolactone–saccharin cocrystal with water as the jumping-mate
Authors of publication	Chen, Yifu; Jing, Bo; Chang, Zewei; Gong, Junbo
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	39
Pages of publication	6838 - 6842
a	25.2658 ± 0.0018 Å
b	6.3976 ± 0.0005 Å
c	22.0858 ± 0.0016 Å
α	90°
β	121.138 ± 0.001°
γ	90°
Cell volume	3055.6 ± 0.4 Å³
Cell temperature	353 ± 1 K
Ambient diffraction temperature	353 ± 1 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2633
Weighted residual factors for all reflections included in the refinement	0.2855
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
270429 (current)	2021-11-06	cif/ Updating files of 7243578, 7243579, 7243580, 7243581, 7243582 Original log message: Adding full bibliography for 7243578--7243582.cif.	7243582.cif
269294	2021-09-25	cif/ Adding structures of 7243578, 7243579, 7243580, 7243581, 7243582 via cif-deposit CGI script.	7243582.cif