Crystallography Open Database

Information card for entry 7229942

Preview

Coordinates	7229942.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11-Aza:Succ
Formula	C34 H52 N2 O12
Calculated formula	C34 H52 N2 O12
SMILES	[C@]123[C@H]4O[C@@](OO1)(C)CC[C@H]2[C@@H](CC[C@H]3[C@H](C(=O)N4)C)C.C(=O)(CCC(=O)O)O.[C@]123[C@H]4O[C@@](CC[C@H]2[C@@H](CC[C@H]3[C@H](C(=O)N4)C)C)(OO1)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	17.9674 ± 0.0007 Å
b	10.3025 ± 0.0004 Å
c	9.3723 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1734.9 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	7229942.cif
205058	2018-01-11	cif/ Adding structures of 7229939, 7229940, 7229941, 7229942, 7229943, 7229944, 7229945, 7229946 via cif-deposit CGI script.	7229942.cif