Crystallography Open Database

Information card for entry 4026627

Preview

Coordinates	4026627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 O S
Calculated formula	C25 H22 O S
SMILES	S1c2c(cccc2)C([C@H]2C[C@H](c3ccccc3)CCC2=O)c2ccccc12
Title of publication	Catalytic Asymmetric α-Alkylation of Ketones and Aldehydes with N-Benzylic Sulfonamides through Carbon-Nitrogen Bond Cleavage
Authors of publication	Zhen-Tao Weng; Yuan Li; Shi-Kai Tian
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8095 - 8099
a	9.7389 ± 0.0002 Å
b	9.7389 ± 0.0002 Å
c	20.8131 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1974.04 ± 0.06 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178445 (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 4/02/66.	4026627.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026627.cif
39745	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026627 via cif-deposit CGI script.	4026627.cif