Crystallography Open Database

Information card for entry 4025904

Preview

Coordinates	4025904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br O4
Calculated formula	C16 H15 Br O4
SMILES	Brc1ccc2c(c1)OCC(COc1ccc(cc1)OC)O2
Title of publication	Alumina-Supported Cu(II), A Versatile and Recyclable Catalyst for Regioselective Ring Opening of Aziridines and Epoxides and Subsequent Cyclization to Functionalized 1,4-Benzoxazines and 1,4-Benzodioxanes
Authors of publication	Sukalyan Bhadra; Laksmikanta Adak; Subhas Samanta; A. K. M. Maidul Islam; Manabendra Mukherjee; Brindaban C. Ranu
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8533 - 8541
a	10.9224 ± 0.0006 Å
b	7.7301 ± 0.0004 Å
c	34.5866 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2920.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0537
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
178438 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025904.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025904.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025904.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025904.cif
11709	2011-02-16	../uploads/cif-deposit/cod/cif Adding structures of 4025904 via cif-deposit CGI script.	4025904.cif