Crystallography Open Database

Information card for entry 1518013

Preview

Coordinates	1518013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 N3 O3 S
Calculated formula	C26 H19 N3 O2 S
SMILES	S1C[C@@H](C(=C(C#N)C#N)c2c1cccc2)[C@H](CC(=O)c1n(=O)cccc1)c1ccccc1
Title of publication	Asymmetric direct vinylogous Michael addition to 2-enoylpyridine N-oxides catalyzed by bifunctional thio-urea.
Authors of publication	Rout, Subhrajit; Ray, Sumit K.; Unhale, Rajshekhar A.; Singh, Vinod K.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5568 - 5571
a	5.844 ± 0.005 Å
b	24.19 ± 0.005 Å
c	17.139 ± 0.005 Å
α	90 ± 0.005°
β	98.979 ± 0.005°
γ	90 ± 0.005°
Cell volume	2393 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2208
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1518013.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518013.cif
127264	2014-11-12	cif/ Updating files of 1518012, 1518013 Original log message: Adding full bibliography for 1518012--1518013.cif.	1518013.cif
125419	2014-10-15	cif/ Adding structures of 1518013 via cif-deposit CGI script.	1518013.cif