Crystallography Open Database

Information card for entry 4103924

Preview

Coordinates	4103924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N O S
Calculated formula	C26 H28 N O2 S
SMILES	S(=O)(=O)(N[C@@H]1C(c2ccccc2)(c2ccccc2)CCC[C@H]1C)c1ccc(cc1)C.S(=O)(=O)(N[C@H]1C(c2ccccc2)(c2ccccc2)CCC[C@@H]1C)c1ccc(cc1)C
Title of publication	Selective C-H Activation α to Primary Amines. Bridging Metallaaziridines for Catalytic, Intramolecular α-Alkylation
Authors of publication	Jason A. Bexrud; Patrick Eisenberger; David C. Leitch; Philippa R. Payne; Laurel L. Schafer
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2116 - 2118
a	12.8333 ± 0.0006 Å
b	9.9404 ± 0.0005 Å
c	34.8473 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4445.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178785 (current)	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 4/10/39.	4103924.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103924.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103924.cif
28401	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103924 via cif-deposit CGI script.	4103924.cif