Crystallography Open Database

Information card for entry 7234921

Preview

Coordinates	7234921.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-hydroxy-N-isopropyl-3-(4-(2-methoxyethyl)phenoxy)propan-1-aminium nicotinate
Formula	C21 H30 N2 O5
Calculated formula	C21 H30 N2 O5
Title of publication	Metoprolol: solid forms of a top selling antihypertensive
Authors of publication	Ciciliati, Mariani A.; Eusébio, M. Ermelinda S.; Silva, Manuela Ramos; Cavalheiro, Éder T. G.; Castro, Ricardo A. E.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	29
Pages of publication	4319
a	8.174 ± 0.0017 Å
b	9.264 ± 0.002 Å
c	14.884 ± 0.003 Å
α	98.244 ± 0.005°
β	96.622 ± 0.004°
γ	99.623 ± 0.005°
Cell volume	1088.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2085
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2109
Weighted residual factors for all reflections included in the refinement	0.2763
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
223241 (current)	2019-11-05	cif/ Adding structures of 7234920, 7234921 via cif-deposit CGI script.	7234921.cif