Crystallography Open Database

Information card for entry 2019163

2019162 << 2019163 >> 2019164

Preview

Coordinates	2019163.cif
Original IUCr paper	HTML

Structure parameters

Common name	Zolmitriptan hydrogen oxalate
Chemical name	Dimethyl(2-{5-[(2-oxo-1,3-oxazolidin-4-yl)methyl]-1<i>H</i>-indol-3-yl}ethyl)azanium hydrogen oxalate
Formula	C18 H23 N3 O6
Calculated formula	C18 H23 N3 O6
SMILES	c1c(c2cc(ccc2[nH]1)C[C@H]1COC(=O)N1)CC[NH+](C)C.C(=O)(C(=O)O)[O-]
Title of publication	Zolmitriptan oxalate and zolmitriptan camphorsulfonate: the first structural study of salt complexes of the antimigraine drug zolmitriptan
Authors of publication	Sridhar, Balasubramanian; Ravikumar, Krishnan; Hariharakrishnan, Venkatasubramanian
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	1186 - 1191
a	5.5944 ± 0.0004 Å
b	17.9908 ± 0.0014 Å
c	18.3844 ± 0.0015 Å
α	90°
β	92.22 ± 0.001°
γ	90°
Cell volume	1849 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019163.cif
89541	2013-11-06	cif/ Adding structures of 2019163, 2019164 via cif-deposit CGI script.	2019163.cif