Crystallography Open Database

Information card for entry 7223730

Preview

Coordinates	7223730.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1:1 cocrystal of Aripiprazole Resorcinol
Formula	C29 H33 Cl2 N3 O4
Calculated formula	C29 H33 Cl2 N3 O4
SMILES	C1(=O)CCc2c(cc(cc2)OCCCCN2CCN(CC2)c2c(c(ccc2)Cl)Cl)N1.c1(cc(ccc1)O)O
Title of publication	Correlating the melting point alteration with the supramolecular structure in aripiprazole drug cocrystals
Authors of publication	Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1024
a	14.7282 ± 0.0012 Å
b	9.882 ± 0.0008 Å
c	20.8815 ± 0.0014 Å
α	90°
β	111.174 ± 0.005°
γ	90°
Cell volume	2834 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0421
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
175959 (current)	2016-02-05	cif/ Updating files of 7223729, 7223730, 7223731, 7223732, 7223733 Original log message: Adding full bibliography for 7223729--7223733.cif.	7223730.cif
173542	2016-01-06	cif/ Adding structures of 7223729, 7223730, 7223731, 7223732, 7223733 via cif-deposit CGI script.	7223730.cif