Crystallography Open Database

Information card for entry 4122993

Preview

Coordinates	4122993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N2 O2 S Si
Calculated formula	C23 H27 N2 O2 S Si
SMILES	S(=O)(=O)(N1c2ccccc2[C@H]([C@H]([SiH](CC)CC)C1)C)c1cccc2cccnc12.S(=O)(=O)(N1c2ccccc2[C@@H]([C@@H]([SiH](CC)CC)C1)C)c1cccc2cccnc12
Title of publication	Boron-Catalyzed Silylative Reduction of Quinolines: Selective sp(3) C-Si Bond Formation.
Authors of publication	Gandhamsetty, Narasimhulu; Joung, Seewon; Park, Sung-Woo; Park, Sehoon; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141120154130001
a	11.0102 ± 0.0005 Å
b	8.7962 ± 0.0004 Å
c	22.3342 ± 0.0009 Å
α	90°
β	96.328 ± 0.002°
γ	90°
Cell volume	2149.84 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1759
Weighted residual factors for all reflections included in the refinement	0.1959
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122993.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 {}'	4122993.cif
127693	2014-11-21	cif/ Adding structures of 4122993 via cif-deposit CGI script.	4122993.cif