Crystallography Open Database

Information card for entry 4110991

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Structure parameters

Formula	C22 H21 Br N2 O5
Calculated formula	C22 H21 Br N2 O5
SMILES	N1C(=O)N2CC[C@H]([C@H]2c2cc(ccc12)C(=O)OCC)COC(=O)c1ccc(cc1)Br
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	11.283 ± 0.002 Å
b	6.6888 ± 0.0012 Å
c	13.937 ± 0.002 Å
α	90°
β	105.355 ± 0.003°
γ	90°
Cell volume	1014.3 ± 0.3 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	0.0666
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110991.cif
178880	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.	4110991.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110991.cif
60514	2012-06-15	cif/ Adding structures of 4110991 via cif-deposit CGI script.	4110991.cif