Crystallography Open Database

Information card for entry 7154627

Preview

Coordinates	7154627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br2 O3
Calculated formula	C14 H10 Br2 O3
SMILES	Brc1c(c(c2ccccc2)c(O)cc1Br)C(=O)OC
Title of publication	Effect of bridgehead substitution in the Grob fragmentation of norbornyl ketones: a new route to substituted halophenols.
Authors of publication	Choudhury, Sumit; Ahmad, Saeed; Khan, Faiz Ahmed
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	37
Pages of publication	9686 - 9696
a	7.871 ± 0.005 Å
b	11.094 ± 0.005 Å
c	15.506 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	1354 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
162206 (current)	2015-10-09	cif/ Updating files of 7154627 Original log message: Adding full bibliography for 7154627.cif.	7154627.cif
152771	2015-08-05	cif/ Adding structures of 7154627 via cif-deposit CGI script.	7154627.cif