Crystallography Open Database

Information card for entry 2022372

2022371 << 2022372 >> 2022373

Preview

Coordinates	2022372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 Br2 O3
Calculated formula	C7 H4 Br2 O3
SMILES	Brc1c(O)c(cc(Br)c1)C(=O)O
Title of publication	Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids
Authors of publication	Roy, Monalisa; Li, Keyao; 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	2021
Journal volume	77
Journal issue	6
Pages of publication	262 - 270
a	10.3703 ± 0.0004 Å
b	10.9444 ± 0.0004 Å
c	14.8108 ± 0.0006 Å
α	90°
β	103.35 ± 0.004°
γ	90°
Cell volume	1635.55 ± 0.11 Å³
Cell temperature	100.02 ± 0.1 K
Ambient diffraction temperature	100.02 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
267275 (current)	2021-07-06	cif/ Updating files of 2022370, 2022371, 2022372, 2022373, 2022374, 2022375 Original log message: Adding full bibliography for 2022370--2022375.cif.	2022372.cif
265040	2021-05-07	cif/ hkl/ Adding structures of 2022372 via cif-deposit CGI script.	2022372.cif