Crystallography Open Database

Information card for entry 4030753

Preview

Coordinates	4030753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Br2 O
Calculated formula	C12 H12 Br2 O
SMILES	BrC(=C)/C=C(c1ccc(OC)cc1)\CBr
Title of publication	Synthesis of Hexahydro-1H-isoindole Derivatives from Arylacyl Bromides via Homoallenic Bromohydrins.
Authors of publication	Lin, Mei-Huey; Li, Yi-Syuan; Kuo, Chung-Kai; Chen, Chung-Hao; Huang, Yen-Chih; Liang, Kung-Yu; Chen, Yu-Chun; Tsai, Chang-Hsien; Chuang, Tsung-Hsun
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2462 - 2466
a	13.9526 ± 0.0006 Å
b	5.4114 ± 0.0002 Å
c	16.5276 ± 0.0006 Å
α	90°
β	92.316 ± 0.003°
γ	90°
Cell volume	1246.87 ± 0.08 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 2 K
Number of distinct elements	4
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	0.0728
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030753.cif
132715	2015-03-04	cif/ Adding structures of 4030753 via cif-deposit CGI script.	4030753.cif