Crystallography Open Database

Information card for entry 2311431

Preview

Coordinates	2311431.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(Benzhydryloxy)-1-[4-(4-<i>tert</i>-butylphenyl)-4-oxobutyl]piperidinium 3,5-dinitrobenzoate
Formula	C39 H43 N3 O8
Calculated formula	C39 H43 N3 O8
Title of publication	Crystal structure of ebastinium 3,5-di-nitro-benzoate.
Authors of publication	Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Kumar, S. Madan; Glidewell, Christopher
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1513 - 1516
a	5.9168 ± 0.0003 Å
b	28.3733 ± 0.0012 Å
c	21.0782 ± 0.0011 Å
α	90°
β	97.836 ± 0.005°
γ	90°
Cell volume	3505.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1127
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1794
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245879 (current)	2019-12-25	cif/ Adding structures of 2311431 via cif-deposit CGI script.	2311431.cif