Crystallography Open Database

Information card for entry 1512238

Preview

Coordinates	1512238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 N4
Calculated formula	C30 H32 N4
SMILES	N#Cc1c(N)n(c(c1c1ccc(cc1)C)N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C
Title of publication	Highly Efficient Chemoselective Synthesis of Polysubstituted Pyrroles via Isocyanide-Based Multicomponent Domino Reaction.
Authors of publication	Wang, Xiang; Xu, Xiao-Ping; Wang, Shun-Yi; Zhou, Weiqun; Ji, Shun-Jun
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	4246 - 4249
a	18.969 ± 0.005 Å
b	13.405 ± 0.003 Å
c	10.267 ± 0.003 Å
α	90°
β	95.745 ± 0.008°
γ	90°
Cell volume	2597.6 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1512238.cif
87942	2013-08-27	cif/ Adding structures of 1512238 via cif-deposit CGI script.	1512238.cif