Crystallography Open Database

Information card for entry 4118511

Preview

Coordinates	4118511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Cl3 N2 O4 S
Calculated formula	C14 H15 Cl3 N2 O4 S
SMILES	ClC(Cl)(Cl)COS(=O)(=O)N[C@@H]1c2ccc(OC)cc2CC[C@H]1C#N.ClC(Cl)(Cl)COS(=O)(=O)N[C@H]1c2ccc(OC)cc2CC[C@@H]1C#N
Title of publication	Diastereotopos-Differentiation in the Rh-Catalyzed Amination of Benzylic Methylene Groups in the α-Position to a Stereogenic Center
Authors of publication	Anike Nörder; Sarah A. Warren; Eberhardt Herdtweck; Stefan M. Huber; Thorsten Bach
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13524 - 13531
a	18.4231 ± 0.0005 Å
b	9.1321 ± 0.0003 Å
c	10.0716 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1694.46 ± 0.09 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0154
Residual factor for significantly intense reflections	0.0154
Weighted residual factors for significantly intense reflections	0.0412
Weighted residual factors for all reflections included in the refinement	0.0412
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
178956 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118511.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4118511.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 {}'	4118511.cif
76050	2013-03-14	cif/ Adding structures of 4118511 via cif-deposit CGI script.	4118511.cif