Crystallography Open Database

Information card for entry 7229943

Preview

Coordinates	7229943.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11-Aza:D-Man
Formula	C23 H31 N O7
Calculated formula	C23 H31 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)[C@H](O)c1ccccc1
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	10.00907 ± 0.0001 Å
b	10.09992 ± 0.0001 Å
c	20.9254 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2115.37 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0231
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	7229943.cif
205058	2018-01-11	cif/ Adding structures of 7229939, 7229940, 7229941, 7229942, 7229943, 7229944, 7229945, 7229946 via cif-deposit CGI script.	7229943.cif