Crystallography Open Database

Information card for entry 2022371

2022370 << 2022371 >> 2022372

Preview

Coordinates	2022371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 Br O3
Calculated formula	C7 H5 Br O3
SMILES	Brc1ccc(O)c(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	6.9581 ± 0.0007 Å
b	7.1413 ± 0.0008 Å
c	8.0284 ± 0.0009 Å
α	81.959 ± 0.01°
β	73.812 ± 0.01°
γ	71.352 ± 0.01°
Cell volume	362.44 ± 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	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	2022371.cif
265039	2021-05-07	cif/ hkl/ Adding structures of 2022371 via cif-deposit CGI script.	2022371.cif