Crystallography Open Database

Information card for entry 7229941

Preview

Coordinates	7229941.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11-Aza:Sal
Formula	C22 H29 N O7
Calculated formula	C22 H29 N O7
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.O=C(O)c1c(O)cccc1
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	9.79451 ± 0.00014 Å
b	9.30687 ± 0.00013 Å
c	11.51291 ± 0.00016 Å
α	90°
β	92.307 ± 0.0012°
γ	90°
Cell volume	1048.62 ± 0.03 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.028
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	7229941.cif
205058	2018-01-11	cif/ Adding structures of 7229939, 7229940, 7229941, 7229942, 7229943, 7229944, 7229945, 7229946 via cif-deposit CGI script.	7229941.cif