Crystallography Open Database

Information card for entry 2021136

2021135 << 2021136 >> 2021137

Preview

Coordinates	2021136.cif
Structure factors	2021136.hkl
Original IUCr paper	HTML

Structure parameters

Common name	11-Azaartemisinin‒fumaric acid (1/1)
Chemical name	1,5,9-Trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^4,13^.0^8,13^]hexadecan-10-one‒(2<i>E</i>)-but-2-enedioic acid (1/1)
Formula	C34 H50 N2 O12
Calculated formula	C34 H50 N2 O12
SMILES	O1O[C@]2(O[C@H]3NC(=O)[C@@H]([C@H]4[C@@]13[C@@H](CC2)[C@@H](CC4)C)C)C.O1O[C@]2(O[C@H]3NC(=O)[C@@H]([C@H]4[C@@]13[C@@H](CC2)[C@@H](CC4)C)C)C.OC(=O)/C=C/C(=O)O
Title of publication	Cocrystals of the antimalarial drug 11-azaartemisinin with three alkenoic acids of 1:1 or 2:1 stoichiometry
Authors of publication	Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	6
a	9.57929 ± 0.00011 Å
b	10.05214 ± 0.00016 Å
c	17.7765 ± 0.0002 Å
α	90°
β	96.4731 ± 0.0011°
γ	90°
Cell volume	1700.83 ± 0.04 Å³
Cell temperature	99.96 ± 0.13 K
Ambient diffraction temperature	99.96 ± 0.13 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	0.0259
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
207961 (current)	2018-05-24	cif/ hkl/ Adding structures of 2021133, 2021134, 2021135, 2021136 via cif-deposit CGI script.	2021136.cif 2021136.hkl