Crystallography Open Database

Information card for entry 4112148

Preview

Coordinates	4112148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Br O2
Calculated formula	C11 H13 Br O2
SMILES	Br[C@H]1[C@@H]([C@H](O)c2ccccc2[C@@H]1O)C
Title of publication	Scope of Palladium-Catalyzed Alkylative Ring Opening
Authors of publication	Mark Lautens; Sheldon Hiebert
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	1437 - 1447
a	7.1939 ± 0.0003 Å
b	16.4714 ± 0.0012 Å
c	9.7749 ± 0.0006 Å
α	90°
β	111.938 ± 0.0018°
γ	90°
Cell volume	1074.39 ± 0.11 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0554
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178892 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21.	4112148.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112148.cif
64513	2012-08-19	cif/ Adding structures of 4112148 via cif-deposit CGI script.	4112148.cif