Crystallography Open Database

Information card for entry 4026896

Preview

Coordinates	4026896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 O2
Calculated formula	C15 H14 O2
SMILES	O1[C@H]([C@H](O)c2c(cccc2)C1)c1ccccc1.O1[C@@H]([C@@H](O)c2c(cccc2)C1)c1ccccc1
Title of publication	An Enantioselective Approach toward 3,4-Dihydroisocoumarin through the Bromocyclization of Styrene-type Carboxylic Acids
Authors of publication	Jie Chen; Ling Zhou; Chong Kiat Tan; Ying-Yeung Yeung
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	999 - 1009
a	10.0497 ± 0.0011 Å
b	9.862 ± 0.0011 Å
c	23.217 ± 0.003 Å
α	90°
β	96.068 ± 0.003°
γ	90°
Cell volume	2288.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0793
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1498
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
178447 (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 4/02/68.	4026896.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4026896.cif
80954	2013-04-11	cif/ Adding structures of 4026896 via cif-deposit CGI script.	4026896.cif