Crystallography Open Database

Information card for entry 8107147

Preview

Coordinates	8107147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Br O4
Calculated formula	C13 H15 Br O4
Title of publication	Crystal structure of 2-(2-bromophenyl)-5-ethyl-1,3-dioxane-5-carboxylic acid, C13H15BrO4
Authors of publication	Yuan, Lin; Yuan, Xian-You; Li, Zhong-Yan; Zhang, Min
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1209 - 1210
a	15.894 ± 0.003 Å
b	7.6064 ± 0.0016 Å
c	21.571 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2607.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.033
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/8107147.html