Crystallography Open Database

Information card for entry 7233539

Preview

Coordinates	7233539.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(+/-)-Synephrine adipic acid (1:0.5) Salt monolhydrate
Chemical name	(+/-)-Synephrine adipic acid (1:0.5) Salt monolhydrate
Formula	C12 H20 N O5
Calculated formula	C12 H20 N O5
Title of publication	Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.
Authors of publication	Dash, Sibananda G.; Thakur, Tejender S.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2019
a	28.333 ± 0.01 Å
b	5.241 ± 0.0015 Å
c	18.325 ± 0.006 Å
α	90°
β	100.435 ± 0.005°
γ	90°
Cell volume	2676.1 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217820 (current)	2019-08-29	cif/ Adding structures of 7233533, 7233534, 7233535, 7233536, 7233537, 7233538, 7233539, 7233540, 7233541, 7233542, 7233543 via cif-deposit CGI script.	7233539.cif