Crystallography Open Database

Information card for entry 4121704

Preview

Coordinates	4121704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O3 S
Calculated formula	C19 H21 N O3 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)N(/C1=C(c2ccccc2)/CCCO1)C
Title of publication	Regiocontrolled palladium-catalyzed arylative cyclizations of alkynols.
Authors of publication	Fujino, Daishi; Yorimitsu, Hideki; Osuka, Atsuhiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6255 - 6258
a	9.2676 ± 0.0004 Å
b	11.5486 ± 0.0005 Å
c	15.7879 ± 0.0007 Å
α	90°
β	94.439 ± 0.003°
γ	90°
Cell volume	1684.68 ± 0.13 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0612
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179019 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17.	4121704.cif
112750	2014-05-04	cif/ Updating files of 4121701, 4121702, 4121703, 4121704 Original log message: Adding full bibliography for 4121701--4121704.cif.	4121704.cif
109971	2014-04-18	cif/ Adding structures of 4121704 via cif-deposit CGI script.	4121704.cif