Crystallography Open Database

Information card for entry 4107063

Preview

Coordinates	4107063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O3 S
Calculated formula	C18 H19 N O3 S
SMILES	S([C@H](c1ccc(N(=O)=O)cc1)[C@@H](C(=O)C)C)Cc1ccccc1
Title of publication	Diastereodivergent Asymmetric Sulfa-Michael Additions of α-Branched Enones using a Single Chiral Organic Catalyst
Authors of publication	Xu Tian; Carlo Cassani; Yankai Liu; Antonio Moran; Atsushi Urakawa; Patrizia Galzerano; Elena Arceo; Paolo Melchiorre
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	17934 - 17941
a	9.1662 ± 0.001 Å
b	9.2425 ± 0.001 Å
c	9.8195 ± 0.0011 Å
α	90°
β	97.343 ± 0.002°
γ	90°
Cell volume	825.07 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178816 (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 4/10/70.	4107063.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107063.cif
54713	2012-04-29	cif/ Adding structures of 4107063 via cif-deposit CGI script.	4107063.cif