Crystallography Open Database

Information card for entry 4108997

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Structure parameters

Formula	C13 H15 Br I N O
Calculated formula	C13 H15 Br I N O
SMILES	Ic1cc(Br)cc(c1N(C(=O)/C(=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	6.5577 ± 0.0007 Å
b	13.4492 ± 0.0013 Å
c	16.1147 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1421.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0156
Residual factor for significantly intense reflections	0.0148
Weighted residual factors for significantly intense reflections	0.0372
Weighted residual factors for all reflections included in the refinement	0.0375
Goodness-of-fit parameter for all reflections included in the refinement	0.858
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4108997.cif
178835	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.	4108997.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108997.cif
57746	2012-05-18	cif/ Adding structures of 4108997 via cif-deposit CGI script.	4108997.cif