Crystallography Open Database

Information card for entry 4516037

Preview

Structure parameters

Formula	C38 H48 Cl2 N6 O11
Calculated formula	C38 H48 Cl2 N6 O11
SMILES	Clc1ccc2Oc3c(N=C(N4CC[NH2+]CC4)c2c1)cccc3.Clc1ccc2Oc3c(N=C(N4CC[NH2+]CC4)c2c1)cccc3.O=C([O-])CCC(=O)[O-].O.O.O.O.O
Title of publication	Salts of Amoxapine with Improved Solubility for Enhanced Pharmaceutical Applicability.
Authors of publication	Joshi, Mayank; Roy Choudhury, Angshuman
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	2
Pages of publication	2406 - 2416
a	15.721 ± 0.0002 Å
b	19.4546 ± 0.0003 Å
c	25.7568 ± 0.0004 Å
α	90°
β	97.94 ± 0.002°
γ	90°
Cell volume	7802.1 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1405
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516037.cif
226073	2019-11-10	cif/ Adding structures of 4516037 via cif-deposit CGI script.	4516037.cif