Crystallography Open Database

Information card for entry 2021135

2021134 << 2021135 >> 2021136

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Structure parameters

Common name	11-Azaartemisinin–maleic acid (2/1)
Chemical name	1,5,9-Trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^4,13^.0^8,13^]hexadecan-10-one–<i>cis</i>-butenedioic acid (2/1)
Formula	C34 H50 N2 O12
Calculated formula	C34 H50 N2 O12
SMILES	[C@@]123OO[C@]4(O[C@H]1NC(=O)[C@@H]([C@@H]3CC[C@H]([C@@H]2CC4)C)C)C.[C@@]123OO[C@]4(O[C@H]1NC(=O)[C@@H]([C@@H]3CC[C@H]([C@@H]2CC4)C)C)C.C(=O)(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	9.7885 ± 0.0001 Å
b	9.9965 ± 0.0001 Å
c	33.7661 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3304.04 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021135.cif 2021135.hkl
207961	2018-05-24	cif/ hkl/ Adding structures of 2021133, 2021134, 2021135, 2021136 via cif-deposit CGI script.	2021135.cif 2021135.hkl