Crystallography Open Database

Information card for entry 4027175

Preview

Coordinates	4027175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N O3 S
Calculated formula	C23 H25 N O3 S
SMILES	[C@@H]12CCCCC1=C[C@]1(COCc3c1cccc3)N2S(=O)(=O)c1ccc(cc1)C.[C@H]12CCCCC1=C[C@@]1(COCc3c1cccc3)N2S(=O)(=O)c1ccc(cc1)C
Title of publication	Coinage Metals-Catalyzed Cascade Reactions of Aryl Alkynylaziridines: Silver(I)-Single vs Gold(I)-Double Cyclizations
Authors of publication	Nicolas Kern; Aurélien Blanc; Solène Miaskiewicz; Michelle Robinette; Jean-Marc Weibel; Patrick Pale
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4323 - 4341
a	22.5705 ± 0.0017 Å
b	22.5705 ± 0.0017 Å
c	8.0007 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4075.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.1159
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027175.cif
81243	2013-04-14	cif/ Adding structures of 4027175 via cif-deposit CGI script.	4027175.cif