Crystallography Open Database

Information card for entry 4029956

Preview

Coordinates	4029956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N4 O3
Calculated formula	C20 H18 N4 O3
SMILES	[O-]N(=NOCc1ccccc1)=NC(=O)c1c[n+](ccc1)Cc1ccccc1
Title of publication	Direct reaction of amides with nitric oxide to form diazeniumdiolates.
Authors of publication	Holland, Ryan J.; Klose, John R.; Deschamps, Jeffrey R.; Cao, Zhao; Keefer, Larry K.; Saavedra, Joseph E.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9389 - 9393
a	18.3109 ± 0.0019 Å
b	10.8087 ± 0.0009 Å
c	20.0132 ± 0.0016 Å
α	90°
β	109.785 ± 0.004°
γ	90°
Cell volume	3727.1 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	0.839
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
178478 (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 4/02/99.	4029956.cif
124811	2014-10-06	cif/ Updating files of 4029955, 4029956 Original log message: Adding full bibliography for 4029955--4029956.cif.	4029956.cif
124126	2014-09-23	cif/ Adding structures of 4029956 via cif-deposit CGI script.	4029956.cif