Crystallography Open Database

Information card for entry 7153193

Preview

Coordinates	7153193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H25 N5 O5
Calculated formula	C32 H25 N5 O5
SMILES	N12c3c(cccc3)C(=O)[C@]2(c2ccccc2)CC=C(c2ccccc2)[C@H]1C/C=N/Nc1c(N(=O)=O)cc(cc1)N(=O)=O
Title of publication	An asymmetric normal-electron-demand aza-Diels-Alder reaction via trienamine catalysis.
Authors of publication	Liu, Jing-Xin; Zhou, Qing-Qing; Deng, Jin-Gen; Chen, Ying-Chun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	47
Pages of publication	8175 - 8178
a	7.981 ± 0.0002 Å
b	8.997 ± 0.0002 Å
c	19.1833 ± 0.0005 Å
α	78.855 ± 0.002°
β	84.93 ± 0.002°
γ	88.715 ± 0.002°
Cell volume	1346.17 ± 0.06 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180317 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153193.cif
91661	2013-12-13	cif/ Adding structures of 7153193 via cif-deposit CGI script.	7153193.cif