Crystallography Open Database

Information card for entry 4102860

Preview

Coordinates	4102860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2
Calculated formula	C17 H16 N2
SMILES	[nH]1c(nc(c1)Cc1ccccc1)c1ccc(C)cc1
Title of publication	Atom-Economical Synthesis of N-Heterocycles via Cascade Inter-/Intramolecular C-N Bond-Forming Reactions Catalyzed by Ti Amides
Authors of publication	Hao Shen; Zuowei Xie
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	11473 - 11480
a	19.3 ± 0.03 Å
b	51.31 ± 0.07 Å
c	5.903 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5846 ± 14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1357
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
178774 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/28.	4102860.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102860.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102860.cif
25783	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102860 via cif-deposit CGI script.	4102860.cif