Crystallography Open Database

Information card for entry 4103925

Preview

Coordinates	4103925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 N O2 S
Calculated formula	C18 H20 N O2 S
SMILES	S(=O)(=O)(N[C@H]1c2ccccc2CC[C@@H]1C)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1c2ccccc2CC[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	7.5843 ± 0.0008 Å
b	9.7333 ± 0.0011 Å
c	11.8584 ± 0.0013 Å
α	88.595 ± 0.003°
β	83.254 ± 0.003°
γ	68.29 ± 0.003°
Cell volume	807.5 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	0.563
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.	4103925.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103925.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103925.cif
28402	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103925 via cif-deposit CGI script.	4103925.cif