Crystallography Open Database

Information card for entry 2241597

Preview

Coordinates	2241597.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl 4-bromo-2-(methoxymethoxy)benzoate
Formula	C10 H11 Br O4
Calculated formula	C10 H11 Br O4
SMILES	c1(cc(c(cc1)C(=O)OC)OCOC)Br
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	8.8487 ± 0.0013 Å
b	8.1514 ± 0.0011 Å
c	29.284 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2112.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	2241597.cif