Crystallography Open Database

Information card for entry 4106837

Preview

Coordinates	4106837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl2 N O3 S
Calculated formula	C14 H12 Cl2 N O3 S
SMILES	S(=O)(=O)(N1O[C@H]1c1c(Cl)cc(Cl)cc1)c1ccc(cc1)C
Title of publication	Catalytic Enantioselective Oxaziridination
Authors of publication	Lennart Lykke; Carles Rodríguez-Escrich; Karl Anker Jørgensen
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	14932 - 14935
a	10.2241 ± 0.0003 Å
b	7.8813 ± 0.0003 Å
c	18.7697 ± 0.0006 Å
α	90°
β	91.532 ± 0.001°
γ	90°
Cell volume	1511.91 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
178814 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/68.	4106837.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106837.cif
53649	2012-04-20	cif/ Adding structures of 4106837 via cif-deposit CGI script.	4106837.cif