Crystallography Open Database

Information card for entry 4108996

Preview

Coordinates	4108996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Br N O
Calculated formula	C13 H14 Br N O
SMILES	Brc1cc(c2N(C(=O)[C@](c2c1)(C=C)C)C)C
Title of publication	Low-Temperature Heck Reactions of Axially Chiral o-Iodoacrylanilides Occur with Chirality Transfer: Implications for Catalytic Asymmetric Heck Reactions
Authors of publication	Andre J. B. Lapierre; Steven J. Geib; Dennis P. Curran
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	494 - 495
a	8.44 ± 0.0015 Å
b	7.1595 ± 0.0013 Å
c	10.6031 ± 0.0018 Å
α	90°
β	100.891 ± 0.003°
γ	90°
Cell volume	629.16 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
178835 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108996.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108996.cif
57744	2012-05-18	cif/ Adding structures of 4108996 via cif-deposit CGI script.	4108996.cif