Crystallography Open Database

Information card for entry 2019224

2019223 << 2019224 >> 2019225

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Structure parameters

Common name	Loxapine succinate
Chemical name	4-(2-Chlorodibenzo[<i>b</i>,<i>f</i>][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium 3-carcoxypropanoate
Formula	C22 H24 Cl N3 O5
Calculated formula	C22 H24 Cl N3 O5
SMILES	Clc1ccc2Oc3ccccc3N=C(N3CC[NH+](CC3)C)c2c1.[O-]C(=O)CCC(=O)O
Title of publication	A complementary experimental and computational study of loxapine succinate and its monohydrate
Authors of publication	Bhardwaj, Rajni M.; Johnston, Blair F.; Oswald, Iain D. H.; Florence, Alastair J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1273 - 1278
a	36.1824 ± 0.0005 Å
b	7.08622 ± 0.00014 Å
c	18.769 ± 0.0002 Å
α	90°
β	113.84 ± 0.001°
γ	90°
Cell volume	4401.7 ± 0.12 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Goodness-of-fit parameter for all reflections	2.198
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019224.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2019224.cif
91125	2013-12-09	cif/ Adding structures of 2019223, 2019224 via cif-deposit CGI script.	2019224.cif