Crystallography Open Database

Information card for entry 1504643

Preview

Coordinates	1504643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 N O2 S
Calculated formula	C18 H27 N O2 S
SMILES	S(=O)(N[C@@H](C1C=CCC=C1)c1ccc(cc1)C)C(C)(C)C.O
Title of publication	Desymmetrization of metallated cyclohexadienes with chiral N-tert-butanesulfinyl imines.
Authors of publication	Maji, Modhu Sudan; Fröhlich, Roland; Studer, Armido
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1847 - 1850
a	6.6973 ± 0.0001 Å
b	14.2845 ± 0.0001 Å
c	19.4795 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1863.56 ± 0.03 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0667
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1504643.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504643.cif
42248	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504643 via cif-deposit CGI script.	1504643.cif