Crystallography Open Database

Information card for entry 7218384

Preview

Coordinates	7218384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 Br O2
Calculated formula	C8 H7 Br O2
SMILES	Brc1ccc(cc1)C(=O)CO
Title of publication	Direct Synthesis of α-Hydroxyacetophenones Through Molecule Iodine Activation of Carbon‒Carbon Double Bonds
Authors of publication	Wu, An-Xin; Wu, Xia; Gao, Qinghe; Lian, Mi; Liu, Shan
Journal of publication	RSC Adv.
Year of publication	2014
a	4.6871 ± 0.0006 Å
b	5.3721 ± 0.0007 Å
c	15.9 ± 0.002 Å
α	90°
β	97.381 ± 0.002°
γ	90°
Cell volume	397.04 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
180514 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218384.cif
125073	2014-10-08	cif/ Adding structures of 7218384, 7218385 via cif-deposit CGI script.	7218384.cif