Crystallography Open Database

Information card for entry 7113490

Preview

Coordinates	7113490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl2 Cu N2 O2 S
Calculated formula	C17 H16 Cl2 Cu N2 O2 S
SMILES	[Cu]1(Cl)([N](=S(c2c(OC)cccc2)(=O)C)c2cccc3ccc[n]1c23)Cl
Title of publication	A new class of C1-symmetric monosulfoximine ligands for enantioselective hetero Diels‒Alder reactions
Authors of publication	Bolm, Carsten; Verrucci, Marinella; Simic, Oliver; Cozzi, Pier Giorgio; Raabe, Gerhard; Okamura, Hiroaki
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	22
Pages of publication	2826 - 2827
a	9.2118 ± 0.0007 Å
b	9.2989 ± 0.0007 Å
c	22.5174 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1928.8 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.021
Residual factor for significantly intense reflections	0.021
Weighted residual factors for all reflections	0.022
Weighted residual factors for all reflections included in the refinement	0.022
Goodness-of-fit parameter for all reflections	2.387
Goodness-of-fit parameter for all reflections included in the refinement	2.404
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104900
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209797 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7104900, 7113490. Marking entry 7113490 as a duplicate of entry 7104900.	7113490.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7113490.cif
115088	2014-06-02	cif/ Adding structures of 7113490 via cif-deposit CGI script.	7113490.cif