Crystallography Open Database

Information card for entry 4027762

Preview

Coordinates	4027762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 I N O Si
Calculated formula	C18 H18 I N O Si
SMILES	IC(=C1c2c(C(=Nc3ccccc3)O1)cccc2)[Si](C)(C)C
Title of publication	Regio- and Stereoselective Synthesis of Cyclic Imidates via Electrophilic Cyclization of 2-(1-Alkynyl)benzamides. A Correction
Authors of publication	Saurabh Mehta; Tuanli Yao; Richard C. Larock
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10938 - 10944
a	6.793 ± 0.003 Å
b	18.773 ± 0.008 Å
c	28.433 ± 0.012 Å
α	90°
β	93.443 ± 0.007°
γ	90°
Cell volume	3619 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1387
Residual factor for significantly intense reflections	0.1221
Weighted residual factors for significantly intense reflections	0.334
Weighted residual factors for all reflections included in the refinement	0.3488
Goodness-of-fit parameter for all reflections included in the refinement	1.247
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
178456 (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 4/02/77.	4027762.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 {}'	4027762.cif
81848	2013-04-17	cif/ Adding structures of 4027762 via cif-deposit CGI script.	4027762.cif