Crystallography Open Database

Information card for entry 4102858

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Structure parameters

Formula	C19 H18 N2 O
Calculated formula	C19 H18 N2 O
SMILES	O1CCN(C2c3c(C(=Cc4ccccc4)N=2)cccc3)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	10.187 ± 0.005 Å
b	15.423 ± 0.008 Å
c	9.57 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1503.6 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4102858.cif
178774	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.	4102858.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102858.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102858.cif
25781	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102858 via cif-deposit CGI script.	4102858.cif