Crystallography Open Database

Information card for entry 7215035

Preview

Coordinates	7215035.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4- dihydrocarbostyril)
Chemical name	7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]- 3,4-dihydrocarbostyril]
Formula	C23 H27 Cl2 N3 O2
Calculated formula	C23 H27 Cl2 N3 O2
SMILES	c1(c(c(ccc1)N1CCN(CC1)CCCCOc1ccc2c(c1)NC(=O)CC2)Cl)Cl
Title of publication	Sixth polymorph of aripiprazole - an antipsychotic drug
Authors of publication	Nanubolu, Jagadeesh Babu; Sridhar, Balasubramanian; Babu, V. S. Phani; Jagadeesh, Bharatham; Ravikumar, Krishnan
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	14
Pages of publication	4677
a	12.2626 ± 0.0007 Å
b	13.7872 ± 0.0008 Å
c	14.7405 ± 0.0009 Å
α	101.396 ± 0.001°
β	108.921 ± 0.001°
γ	98.847 ± 0.001°
Cell volume	2246.3 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0576
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
180481 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/50.	7215035.cif
111019	2014-04-20	cif/ Adding structures of 7215035 via cif-deposit CGI script.	7215035.cif