Crystallography Open Database

Information card for entry 1515759

Preview

Coordinates	1515759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O3 S
Calculated formula	C18 H20 N2 O3 S
SMILES	S(=O)(=O)(NC(=C\N(C)C)/C(=O)c1ccccc1)c1ccc(cc1)C
Title of publication	Direct Production of Enaminones from Terminal Alkynes via Rhodium-Catalyzed Reaction of Formamides with N-Sulfonyl-1,2,3-triazoles.
Authors of publication	Miura, Tomoya; Funakoshi, Yuuta; Tanaka, Takamasa; Murakami, Masahiro
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2760 - 2763
a	8.5437 ± 0.0006 Å
b	22.8556 ± 0.0014 Å
c	9.3763 ± 0.0007 Å
α	90°
β	103.988 ± 0.002°
γ	90°
Cell volume	1776.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71075 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.	1515759.cif
115916	2014-06-05	cif/ Updating files of 1515759 Original log message: Adding full bibliography for 1515759.cif.	1515759.cif
112049	2014-04-29	cif/ Adding structures of 1515759 via cif-deposit CGI script.	1515759.cif