Crystallography Open Database

Information card for entry 1517923

Preview

Coordinates	1517923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Br F N O2 S
Calculated formula	C20 H21 Br F N O2 S
SMILES	Brc1c2c(ccc1)[C@]1([C@@H](NS(=O)(=O)c3ccc(cc3)C)CC1)[C@H](CC2)F.Brc1c2c(ccc1)[C@@]1([C@H](NS(=O)(=O)c3ccc(cc3)C)CC1)[C@@H](CC2)F
Title of publication	Enantioselective Catalytic Fluorinative Aza-semipinacol Rearrangement.
Authors of publication	Romanov-Michailidis, Fedor; Pupier, Marion; Besnard, Céline; Bürgi, Thomas; Alexakis, Alexandre
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	4988 - 4991
a	18.6948 ± 0.0004 Å
b	7.70147 ± 0.00015 Å
c	26.3894 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3799.48 ± 0.14 Å³
Cell temperature	180.1 ± 0.6 K
Ambient diffraction temperature	180.1 ± 0.6 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517923.cif
124608	2014-10-06	cif/ Adding structures of 1517923 via cif-deposit CGI script.	1517923.cif