Crystallography Open Database

Information card for entry 4026825

Preview

Coordinates	4026825.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2S,3S)-methyl 1-benzyl-5-oxo-2-phenyl-3-((S)-p-tolylsulfinyl) pyrrolidine-3-carboxylate
Formula	C26 H25 N O4 S
Calculated formula	C26 H25 N O4 S
SMILES	N1([C@@H]([C@@](CC1=O)(S(=O)c1ccc(cc1)C)C(=O)OC)c1ccccc1)Cc1ccccc1.N1([C@H]([C@](CC1=O)(S(=O)c1ccc(cc1)C)C(=O)OC)c1ccccc1)Cc1ccccc1
Title of publication	Carbon-Carbon Bond-Forming Reactions of α-Thioaryl Carbonyl Compounds for the Synthesis of Complex Heterocyclic Molecules
Authors of publication	James E. Biggs-Houck; Rebecca L. Davis; Jingqiang Wei; Brandon Q. Mercado; Marilyn M. Olmstead; Dean J. Tantillo; Jared T. Shaw
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	160 - 172
a	19.9932 ± 0.0019 Å
b	19.5534 ± 0.0018 Å
c	12.3256 ± 0.0012 Å
α	90°
β	112.147 ± 0.004°
γ	90°
Cell volume	4463 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026825.cif
80879	2013-04-11	cif/ Adding structures of 4026825 via cif-deposit CGI script.	4026825.cif