Crystallography Open Database

Information card for entry 7113361

Preview

Coordinates	7113361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 N O3 S
Calculated formula	C24 H25 N O3 S
SMILES	S(=O)(=O)(N1CC[C@H]([C@@H](c2ccccc2)C#C)[C@]21CCCC2=O)c1ccc(cc1)C
Title of publication	Propargylic cation-induced intermolecular electrophilic addition-semipinacol rearrangement
Authors of publication	Hui Shao; Xiao-Ming Zhang; Shao-Hua Wang; Fu-Min Zhang; Yong-Qiang Tu; Chao Yang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5691
a	6.4601 ± 0.0016 Å
b	12.695 ± 0.003 Å
c	13.331 ± 0.002 Å
α	90°
β	100.56 ± 0.02°
γ	90°
Cell volume	1074.8 ± 0.4 Å³
Cell temperature	294.68 ± 0.1 K
Ambient diffraction temperature	294.68 ± 0.1 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	0.1704
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113361.cif
114542	2014-05-26	cif/ Adding structures of 7113360, 7113361, 7113362 via cif-deposit CGI script.	7113361.cif