Crystallography Open Database

Information card for entry 4029093

Preview

Coordinates	4029093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N5 O
Calculated formula	C25 H19 N5 O
SMILES	O(c1ccc(C(=C(C#N)C#N)/C=C/C(=C(C#N)C#N)c2ccc(N(C)C)cc2)cc1)C
Title of publication	One-pot access to push-pull oligoenes by sequential [2 + 2] cycloaddition-retroelectrocyclization reactions.
Authors of publication	Jayamurugan, Govindasamy; Finke, Aaron D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Diederich, François
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	1
Pages of publication	426 - 431
a	11.2869 ± 0.0008 Å
b	11.7092 ± 0.0008 Å
c	7.9701 ± 0.0005 Å
α	90°
β	95.891 ± 0.003°
γ	90°
Cell volume	1047.77 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.34
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
178469 (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 4/02/90.	4029093.cif
104344	2014-03-10	cif/ Adding structures of 4029089, 4029090, 4029091, 4029092, 4029093, 4029094, 4029095 via cif-deposit CGI script.	4029093.cif