Crystallography Open Database

Information card for entry 4029431

Preview

Coordinates	4029431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O2
Calculated formula	C20 H22 N2 O2
SMILES	C1c2ccccc2C(N(CCc2cc(c(cc12)OC)OC)C)C#N
Title of publication	Ring Expansion of 1,2,3,4-Tetrahydroisoquinolines to Dibenzo[c,f]azonines. An Unexpected [1,4]-Sigmatropic Rearrangement of Nitrile-Stabilized Ammonium Ylides.
Authors of publication	Orejarena Pacheco, Julio Cesar; Opatz, Till
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5182 - 5192
a	14.3891 ± 0.0008 Å
b	9.2391 ± 0.0006 Å
c	13.2215 ± 0.0009 Å
α	90°
β	107.576 ± 0.002°
γ	90°
Cell volume	1675.64 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0571
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178473 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029431.cif
119205	2014-07-05	cif/ Updating files of 4029430, 4029431 Original log message: Adding full bibliography for 4029430--4029431.cif.	4029431.cif
113031	2014-05-08	cif/ Adding structures of 4029431 via cif-deposit CGI script.	4029431.cif