Crystallography Open Database

Information card for entry 4103926

Preview

Coordinates	4103926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N O
Calculated formula	C20 H24 N O
SMILES	O=C(N[C@H]1[C@H](C)CCCC1(C)C)c1cccc2c1cccc2.O=C(N[C@@H]1[C@@H](C)CCCC1(C)C)c1cccc2c1cccc2
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	9.636 ± 0.002 Å
b	11.622 ± 0.003 Å
c	15.13 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1694.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0987
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.2197
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	4103926.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103926.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103926.cif
28403	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103926 via cif-deposit CGI script.	4103926.cif