Crystallography Open Database

Information card for entry 4110993

Preview

Coordinates	4110993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Br N O3
Calculated formula	C16 H18 Br N O3
SMILES	Brc1ccc(C(=O)OC[C@@H]2[C@H]3N(C(=O)CCC3)CC2)cc1
Title of publication	Remote Control of Diastereoselectivity in Intramolecular Reactions of Chiral Allylsilanes
Authors of publication	Weston R. Judd; Sooho Ban; Jeffrey Aubé
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13736 - 13741
a	7.844 ± 0.002 Å
b	5.937 ± 0.002 Å
c	16.194 ± 0.004 Å
α	90°
β	94.188 ± 0.006°
γ	90°
Cell volume	752.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0471
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110993.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110993.cif
60516	2012-06-15	cif/ Adding structures of 4110993 via cif-deposit CGI script.	4110993.cif