Crystallography Open Database

Information card for entry 1503145

Preview

Coordinates	1503145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Cl3 N O6 S
Calculated formula	C14 H18 Cl3 N O6 S
SMILES	ClC(Cl)(Cl)COS(=O)(=O)N[C@@H](c1ccc(OC)cc1)[C@H](OC(=O)C)C.ClC(Cl)(Cl)COS(=O)(=O)N[C@H](c1ccc(OC)cc1)[C@@H](OC(=O)C)C
Title of publication	Acyclic stereocontrol in the catalytic C-H amination of benzylic methylene groups.
Authors of publication	Nörder, Anike; Herrmann, Pavel; Herdtweck, Eberhard; Bach, Thorsten
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	16
Pages of publication	3690 - 3692
a	22.6616 ± 0.0014 Å
b	6.417 ± 0.0003 Å
c	13.3006 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1934.17 ± 0.19 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0188
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503145.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'	1503145.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 {}'	1503145.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503145.cif
37040	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503145 via cif-deposit CGI script.	1503145.cif