Crystallography Open Database

Information card for entry 1512028

1512027 << 1512028 >> 1512029

Preview

Coordinates	1512028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Br N2 O3 S
Calculated formula	C13 H11 Br N2 O3 S
SMILES	Brc1ccc([C@@H](CC(=O)c2sccn2)CN(=O)=O)cc1
Title of publication	Enantioselective nickel-catalyzed Michael additions of 2-acetylazaarenes to nitroalkenes.
Authors of publication	Simpson, Alain J.; Lam, Hon Wai
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2586 - 2589
a	5.61159 ± 0.0001 Å
b	11.5643 ± 0.0003 Å
c	24.3578 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1580.68 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0401
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1512028.cif
87176	2013-07-14	cif/ Adding structures of 1512028 via cif-deposit CGI script.	1512028.cif