Crystallography Open Database

Information card for entry 1506049

Preview

Coordinates	1506049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H11 Br I N O
Calculated formula	C7 H11 Br I0.75 N O
SMILES	IC1(Br)CCCCC(=O)NC1
Title of publication	Pushing radical cyclization from regioselective to regiospecific: cyclization of amidyl radicals controlled by vinylic halogen substitution.
Authors of publication	Hu, Tianshun; Shen, Meihua; Chen, Qian; Li, Chaozhong
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2647 - 2650
a	7.9917 ± 0.0013 Å
b	10.5745 ± 0.0018 Å
c	23.462 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1982.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1971
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506049.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506049.cif
47955	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506049 via cif-deposit CGI script.	1506049.cif