Crystallography Open Database

Information card for entry 4110992

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Structure parameters

Formula	C25 H26 Br N2 O5.5
Calculated formula	C25 H26 Br N2 O5.5
SMILES	Brc1ccc(C(=O)OCC/C=C/[C@H]2[C@H]3N(C(=O)Nc4ccc(cc34)C(=O)OCC)CC2)cc1.O
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	21.28 ± 0.009 Å
b	26.196 ± 0.009 Å
c	8.466 ± 0.003 Å
α	90°
β	100.593 ± 0.012°
γ	90°
Cell volume	4639 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.1119
Weighted residual factors for significantly intense reflections	0.2853
Weighted residual factors for all reflections included in the refinement	0.2938
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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.	4110992.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110992.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110992.cif
60515	2012-06-15	cif/ Adding structures of 4110992 via cif-deposit CGI script.	4110992.cif