Crystallography Open Database

Information card for entry 1543317

Preview

Coordinates	1543317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Br N2 O2 S
Calculated formula	C24 H19 Br N2 O2 S
SMILES	Brc1ccc(cc1)[C@]1(N=C(SC1=O)c1ccccc1)[C@@H](NC(=O)c1ccccc1)C
Title of publication	Chiral Phosphoric Acid Catalyzed Diastereo- and Enantioselective Mannich-Type Reaction between Enamides and Thiazolones.
Authors of publication	Kikuchi, Jun; Momiyama, Norie; Terada, Masahiro
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	11
Pages of publication	2521 - 2523
a	11.3141 ± 0.0002 Å
b	13.0066 ± 0.0003 Å
c	13.3059 ± 0.0003 Å
α	107.027 ± 0.0007°
β	97.7315 ± 0.0007°
γ	113.173 ± 0.0007°
Cell volume	1650.25 ± 0.06 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184975 (current)	2016-08-05	cif/ Updating files of 1543317 Original log message: Adding full bibliography for 1543317.cif.	1543317.cif
182938	2016-05-14	cif/ Adding structures of 1543317 via cif-deposit CGI script.	1543317.cif