Crystallography Open Database

Information card for entry 7233536

Preview

Coordinates	7233536.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(+/-)-Synephrine adipic acid (1:0.5) Salt Monohydrate
Chemical name	(+/-)-Synephrine adipic acid (1:0.5) Salt Monohydrate
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	28.0334 ± 0.0019 Å
b	5.4264 ± 0.0002 Å
c	18.2828 ± 0.001 Å
α	90°
β	99.968 ± 0.007°
γ	90°
Cell volume	2739.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1202
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7233536.cif