Crystallography Open Database

Information card for entry 2241598

Preview

Coordinates	2241598.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Bromo-3-(methoxymethoxy)benzoic acid
Formula	C9 H9 Br O4
Calculated formula	C9 H9 Br O4
SMILES	Brc1c(OCOC)cc(C(=O)O)cc1
Title of publication	Comparison of the crystal structures of methyl 4-bromo-2-(methoxymethoxy)benzoate and 4-bromo-3-(methoxymethoxy)benzoic acid
Authors of publication	Suchetan, P. A.; Suneetha, V.; Naveen, S.; Lokanath, N. K.; Krishna Murthy, P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	4
Pages of publication	477 - 481
a	7.7211 ± 0.0003 Å
b	9.6881 ± 0.0004 Å
c	14.2627 ± 0.0006 Å
α	73.635 ± 0.001°
β	77.664 ± 0.001°
γ	69.577 ± 0.001°
Cell volume	951.4 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0401
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178113 (current)	2016-03-11	cif/ Adding structures of 2241597, 2241598 via cif-deposit CGI script.	2241598.cif