Crystallography Open Database

Information card for entry 4030630

Preview

Coordinates	4030630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 Br N O3 S
Calculated formula	C26 H16 Br N O3 S
SMILES	c1(cc(c(cc1)OC(=O)c1cccs1)c1c(c2ccccc2)oc(c2ccccc2)n1)Br
Title of publication	Chemoselective intramolecular Wittig reactions for the synthesis of oxazoles and benzofurans.
Authors of publication	Fan, Yu-Shiou; Das, Utpal; Hsiao, Ming-Yu; Liu, Meng-Hsien; Lin, Wenwei
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	23
Pages of publication	11567 - 11582
a	16.2118 ± 0.0008 Å
b	16.0178 ± 0.0007 Å
c	16.699 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4336.4 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0841
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178485 (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 4/03/06.	4030630.cif
131246	2015-02-06	cif/ Adding structures of 4030625, 4030626, 4030627, 4030628, 4030629, 4030630, 4030631, 4030632, 4030633, 4030634, 4030635, 4030636, 4030637, 4030638, 4030639, 4030640 via cif-deposit CGI script.	4030630.cif