Crystallography Open Database

Information card for entry 7244282

Preview

Coordinates	7244282.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-bromo-resorcylic acid ethanol solvate
Formula	C9 H11 Br O5
Calculated formula	C9 H11 Br O5
SMILES	Brc1cc(C(=O)O)c(O)cc1O.OCC
Title of publication	Steric influence on solvate formation – a comparison of resorcylic acid and two brominated derivatives
Authors of publication	Edkins, Katharina; Tweedy, Jane; Fung, Stephanie; Edkins, Robert M.
Journal of publication	CrystEngComm
Year of publication	2022
a	10.7541 ± 0.001 Å
b	5.1393 ± 0.0005 Å
c	18.7589 ± 0.0019 Å
α	90°
β	91.411 ± 0.003°
γ	90°
Cell volume	1036.46 ± 0.17 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272229 (current)	2022-01-26	cif/ Adding structures of 7244280, 7244281, 7244282, 7244283, 7244284, 7244285, 7244286, 7244287, 7244288, 7244289, 7244290, 7244291, 7244292, 7244293, 7244294, 7244295, 7244296 via cif-deposit CGI script.	7244282.cif