Crystallography Open Database

Information card for entry 4121703

Preview

Coordinates	4121703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 N O3 S
Calculated formula	C21 H29 N O3 S
SMILES	O1[C@@H]([C@@H](CCC1)c1ccccc1)N1[C@@H]2[C@@]3(CS1(=O)=O)CC[C@@H](C2)C3(C)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	8.9334 ± 0.0002 Å
b	11.2354 ± 0.0002 Å
c	19.4368 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1950.88 ± 0.07 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	0.84
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.	4121703.cif
112750	2014-05-04	cif/ Updating files of 4121701, 4121702, 4121703, 4121704 Original log message: Adding full bibliography for 4121701--4121704.cif.	4121703.cif
109970	2014-04-18	cif/ Adding structures of 4121703 via cif-deposit CGI script.	4121703.cif