Crystallography Open Database

Information card for entry 7244286

Preview

Coordinates	7244286.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-bromo-resorcylic acid 2-butanone hemisolvate
Formula	C9 H9 Br O4.5
Calculated formula	C9 H9 Br O4.5
SMILES	Brc1c(O)cc(O)c(c1)C(=O)O.O=C(CC)C
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	4.9186 ± 0.0007 Å
b	14.079 ± 0.002 Å
c	14.695 ± 0.002 Å
α	97.214 ± 0.004°
β	91.367 ± 0.003°
γ	98.717 ± 0.004°
Cell volume	996.9 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.1426
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.0368
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.	7244286.cif