Crystallography Open Database

Information card for entry 1518012

Preview

Coordinates	1518012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N3 O2
Calculated formula	C26 H21 N3 O2
SMILES	O1c2ccccc2[C@]23[C@H](C1)[C@H](C[C@]2(OC(=C3C#N)N)c1ccccn1)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	9.135 ± 0.005 Å
b	11.634 ± 0.005 Å
c	20.55 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	2184 ± 1.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	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.	1518012.cif
127264	2014-11-12	cif/ Updating files of 1518012, 1518013 Original log message: Adding full bibliography for 1518012--1518013.cif.	1518012.cif
125418	2014-10-15	cif/ Adding structures of 1518012 via cif-deposit CGI script.	1518012.cif