Crystallography Open Database

Information card for entry 4121738

Preview

Coordinates	4121738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N S
Calculated formula	C14 H17 N S
SMILES	s1c(/C=C/C[C@]2(N=C(C=C2C)C)C)ccc1
Title of publication	Highly Regio- and Enantioselective Synthesis of Polysubstituted 2H-Pyrroles via Pd-Catalyzed Intermolecular Asymmetric Allylic Dearomatization of Pyrroles.
Authors of publication	Zhuo, Chun-Xiang; Zhou, Yong; You, Shu-Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	18
Pages of publication	6590 - 6593
a	8.443 ± 0.003 Å
b	8.444 Å
c	18.557 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1323 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0604
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179019 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17.	4121738.cif
115790	2014-06-05	cif/ Updating files of 4121738 Original log message: Adding full bibliography for 4121738.cif.	4121738.cif
112035	2014-04-29	cif/ Adding structures of 4121738 via cif-deposit CGI script.	4121738.cif