Crystallography Open Database

Information card for entry 4121964

4121963 << 4121964 >> 4121965

Preview

Coordinates	4121964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O3 S
Calculated formula	C22 H23 N O3 S
SMILES	S(=O)(=O)(NC[C@@H](c1c(OC)cccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Pd/NHC-Catalyzed Enantiospecific and Regioselective Suzuki-Miyaura Arylation of 2-Arylaziridines: Synthesis of Enantioenriched 2-Arylphenethylamine Derivatives.
Authors of publication	Takeda, Youhei; Ikeda, Yuki; Kuroda, Akinobu; Tanaka, Shino; Minakata, Satoshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	24
Pages of publication	8544 - 8547
a	5.2361 ± 0.0001 Å
b	13.5746 ± 0.0003 Å
c	27.6919 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1968.28 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1056
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
179021 (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 4/12/19.	4121964.cif
119152	2014-07-05	cif/ Updating files of 4121964, 4121965 Original log message: Adding full bibliography for 4121964--4121965.cif.	4121964.cif
115994	2014-06-06	cif/ Adding structures of 4121964 via cif-deposit CGI script.	4121964.cif