Crystallography Open Database

Information card for entry 4110990

Preview

Coordinates	4110990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Br3 N O5
Calculated formula	C30 H24 Br3 N O5
SMILES	Brc1ccc(C(=O)OC[C@H]2[C@H]3N(C(=O)C(=C(\c4ccc(Br)cc4)OC(=O)c4ccc(Br)cc4)\CC3)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	7.1855 ± 0.001 Å
b	14.852 ± 0.002 Å
c	25.812 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2754.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0375
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4110990.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110990.cif
60513	2012-06-15	cif/ Adding structures of 4110990 via cif-deposit CGI script.	4110990.cif