Crystallography Open Database

Information card for entry 4507710

Preview

Coordinates	4507710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 Cl2 N3 O2
Calculated formula	C23 H25 Cl2 N3 O2
SMILES	c1(c(cccc1N1CCN(CC1)CCCCOc1ccc2ccc(=O)[nH]c2c1)Cl)Cl
Title of publication	Polymorphism of Dehydro-Aripiprazole, the Active Metabolite of the Antipsychotic Drug Aripiprazole (Abilify)
Authors of publication	Zeidan, Tarek A.; Trotta, Jacob T.; Chiarella, Renato A.; Oliveira, Mark A.; Hickey, Magali B.; Almarsson, Örn; Remenar, Julius F.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	2036
a	7.7801 ± 0.0003 Å
b	6.7905 ± 0.0002 Å
c	40.5837 ± 0.0016 Å
α	90°
β	95.328 ± 0.003°
γ	90°
Cell volume	2134.8 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0464
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179613 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507710.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507710.cif
85640	2013-05-07	cif/ Adding structures of 4507710, 4507711, 4507712, 4507713, 4507714, 4507715 via cif-deposit CGI script.	4507710.cif