Crystallography Open Database

Information card for entry 4303924

Preview

Coordinates	4303924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 Br2 N O2
Calculated formula	C9 H11 Br2 N O2
SMILES	[Br-].Brc1c(cccc1)C([NH3+])C(=O)OC
Title of publication	Functionalization of Methyl (R)-Phenylglycinate Through Orthopalladation: C-Hal, C-O, C-N, and C-C Bond Coupling
Authors of publication	Sonia Nieto; Palmira Arnau; Elena Serrano; Rafael Navarro; Tatiana Soler; Carlos Cativiela; Esteban P. Urriolabeitia
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	11963 - 11975
a	8.563 ± 0.0002 Å
b	22.0332 ± 0.0004 Å
c	6.0687 ± 0.0001 Å
α	90°
β	95.37 ± 0.002°
γ	90°
Cell volume	1139.96 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
179077 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39.	4303924.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303924.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303924.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303924.cif