Crystallography Open Database

Information card for entry 4512911

Preview

Coordinates	4512911.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benperidol polymorph II
Chemical name	1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl} -1,3-dihydro-2H-benzimidazol-2-one polymorph II
Formula	C22 H24 F N3 O2
Calculated formula	C22 H24 F N3 O2
SMILES	C1(=O)N(c2ccccc2N1)C1CCN(CC1)CCCC(=O)c1ccc(cc1)F
Title of publication	Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates
Authors of publication	Be̅rziņš, Agris; Skarbulis, Edgars; Actiņš, Andris
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	5
Pages of publication	2337
a	10.8417 ± 0.0003 Å
b	16.2903 ± 0.0004 Å
c	17.9497 ± 0.0005 Å
α	66.7233 ± 0.0011°
β	87.0069 ± 0.001°
γ	85.0074 ± 0.0016°
Cell volume	2900.55 ± 0.14 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	0.1701
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
138074 (current)	2015-06-05	cif/ Updating files of 4512911 Original log message: Adding full bibliography for 4512911.cif.	4512911.cif
136229	2015-05-13	cif/ Adding structures of 4512911 via cif-deposit CGI script.	4512911.cif