Crystallography Open Database

Information card for entry 7229939

Preview

Coordinates	7229939.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11-Azaart
Chemical name	11-azaartemisinin
Formula	C15 H23 N O4
Calculated formula	C15 H23 N O4
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
Title of publication	11-Azaartemisinin cocrystals with preserved lactam : acid heterosynthons
Authors of publication	Nisar, Madiha; Sung, Herman H.-Y.; Puschmann, Horst; Lakerveld, Richard; Haynes, Richard K.; Williams, Ian D.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	9
Pages of publication	1205
a	11.71759 ± 0.00015 Å
b	11.71759 ± 0.00015 Å
c	9.48728 ± 0.00013 Å
α	90°
β	90°
γ	120°
Cell volume	1128.1 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229075 (current)	2019-11-17	cif/ Updating files of 7229939, 7229940, 7229941, 7229942, 7229943, 7229944, 7229945, 7229946 Original log message: Adding full bibliography for 7229939--7229946.cif.	7229939.cif
205058	2018-01-11	cif/ Adding structures of 7229939, 7229940, 7229941, 7229942, 7229943, 7229944, 7229945, 7229946 via cif-deposit CGI script.	7229939.cif