Crystallography Open Database

Information card for entry 2022370

2022369 << 2022370 >> 2022371

Preview

Coordinates	2022370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 Br O3
Calculated formula	C7 H5 Br O3
SMILES	Brc1ccc(c(O)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	3.8053 ± 0.0002 Å
b	14.661 ± 0.0008 Å
c	12.9396 ± 0.0007 Å
α	90°
β	97.32 ± 0.006°
γ	90°
Cell volume	716.01 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	2022370.cif
265038	2021-05-07	cif/ hkl/ Adding structures of 2022370 via cif-deposit CGI script.	2022370.cif