Crystallography Open Database

Information card for entry 4121963

4121962 << 4121963 >> 4121964

Preview

Coordinates	4121963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 F9 N2 O2 S
Calculated formula	C22 H19 F9 N2 O2 S
SMILES	[C@H](NS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1C(=O)N1CCCC1)c1ccccc1
Title of publication	Asymmetric Synthesis of α-Branched Amines via Rh(III)-Catalyzed C-H Bond Functionalization.
Authors of publication	Wangweerawong, Apiwat; Bergman, Robert G.; Ellman, Jonathan A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	24
Pages of publication	8520 - 8523
a	6.2662 ± 0.0001 Å
b	17.4708 ± 0.0003 Å
c	21.464 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2349.78 ± 0.17 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0386
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	1.54178 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.	4121963.cif
119147	2014-07-05	cif/ Updating files of 4121963 Original log message: Adding full bibliography for 4121963.cif.	4121963.cif
115993	2014-06-06	cif/ Adding structures of 4121963 via cif-deposit CGI script.	4121963.cif