Crystallography Open Database

Information card for entry 7218385

Preview

Coordinates	7218385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 Br I O
Calculated formula	C8 H8 Br I O
SMILES	Brc1ccc(cc1)C(CI)O
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	13.414 ± 0.003 Å
b	4.5553 ± 0.0008 Å
c	15.692 ± 0.003 Å
α	90°
β	100.321 ± 0.003°
γ	90°
Cell volume	943.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	7218385.cif
125073	2014-10-08	cif/ Adding structures of 7218384, 7218385 via cif-deposit CGI script.	7218385.cif