Crystallography Open Database

Information card for entry 4510531

Preview

Coordinates	4510531.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Droperidol ethanol solvate
Chemical name	1-[1-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridyl] -1,3-dihydro-2H-benzimidazol-2-one
Formula	C46 H50 F2 N6 O5
Calculated formula	C46 H50 F2 N6 O5
Title of publication	On the Formation of Droperidol Solvates: Characterization of Structure and Properties
Authors of publication	Be̅rziņš, Agris; Skarbulis, Edgards; Rekis, Toms; Actiņš, Andris
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2654
a	6.084 ± 0.0001 Å
b	10.2978 ± 0.0003 Å
c	16.1737 ± 0.0005 Å
α	100.93 ± 0.001°
β	92.6382 ± 0.001°
γ	95.9415 ± 0.0015°
Cell volume	987.35 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179652 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05.	4510531.cif
115658	2014-06-05	cif/ Updating files of 4510531, 4510532, 4510533, 4510534, 4510535, 4510536, 4510537 Original log message: Adding full bibliography for 4510531--4510537.cif.	4510531.cif
111733	2014-04-27	cif/ Adding structures of 4510531 via cif-deposit CGI script.	4510531.cif