Crystallography Open Database

Information card for entry 1504912

Preview

Coordinates	1504912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 Br N O3 S2
Calculated formula	C25 H24 Br N O3 S2
SMILES	BrC[C@H]1C=C([C@H](c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)S(c1ccc(cc1)C)=O
Title of publication	Highly diastereoselective addition of lithio vinyl sulfoxides to N-sulfinimines: an entry to enantiopure 3-sulfinyl-2,5-cis-dihydropyrroles.
Authors of publication	Viso, Alma; Fernández de la Pradilla, Roberto; Ureña, Mercedes; Colomer, Ignacio
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	4775 - 4778
a	5.9797 ± 0.0001 Å
b	14.9321 ± 0.0003 Å
c	27.3603 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2442.99 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0264
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1504912.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504912.cif
42456	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504912 via cif-deposit CGI script.	1504912.cif