Crystallography Open Database

Information card for entry 4103955

Preview

Coordinates	4103955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O3 S
Calculated formula	C15 H19 N O3 S
SMILES	[C@H]12CCC[C@H]3[C@@H](c4ccccc4)[C@@]13CCOS(=O)(=O)N2.[C@@H]12CCC[C@@H]3[C@H](c4ccccc4)[C@]13CCOS(=O)(=O)N2
Title of publication	π-Nucleophile Traps for Metallonitrene/Alkyne Cascade Reactions: A Versatile Process for the Synthesis of α-Aminocyclopropanes and β-Aminostyrenes
Authors of publication	Aaron R. Thornton; Véronique I. Martin; Simon B. Blakey
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2434 - 2435
a	7.3266 ± 0.0003 Å
b	25.3593 ± 0.0012 Å
c	8.0363 ± 0.0004 Å
α	90°
β	106.307 ± 0.003°
γ	90°
Cell volume	1433.06 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4103955.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103955.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103955.cif
28432	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103955 via cif-deposit CGI script.	4103955.cif