Crystallography Open Database

Information card for entry 7244284

Preview

Coordinates	7244284.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-bromo-resorcylic acid DMSO solvate
Formula	C9 H11 Br O5 S
Calculated formula	C9 H11 Br O5 S
SMILES	Brc1c(O)cc(O)c(c1)C(=O)O.S(=O)(C)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	7.8467 ± 0.0005 Å
b	8.5738 ± 0.0005 Å
c	9.3115 ± 0.0006 Å
α	73.0626 ± 0.0018°
β	68.6204 ± 0.0018°
γ	83.6321 ± 0.0019°
Cell volume	558.02 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.0743
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.	7244284.cif