Crystallography Open Database

Information card for entry 4031344

Preview

Coordinates	4031344.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	E-INPH
Chemical name	(1E,2E)-2-hydrazono-1-phenylethanone oxime
Formula	C8 H9 N3 O
Calculated formula	C8 H9 N3 O
SMILES	c1(ccccc1)C(=N\N)/C=N/O
Title of publication	Regioselective Synthesis of V-Shaped Bistriazinyl-phenanthrolines.
Authors of publication	Coogan, Niall T.; Chimes, Michael A.; Raftery, James; Mocilac, Pavle; Denecke, Melissa A.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8684 - 8693
a	8.2989 ± 0.0004 Å
b	10.3062 ± 0.0005 Å
c	10.3246 ± 0.0005 Å
α	72.166 ± 0.005°
β	86.199 ± 0.004°
γ	73.29 ± 0.004°
Cell volume	804.9 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
154712 (current)	2015-09-06	cif/ Updating files of 4031342, 4031343, 4031344 Original log message: Adding full bibliography for 4031342--4031344.cif.	4031344.cif
153446	2015-08-15	cif/ Adding structures of 4031344 via cif-deposit CGI script.	4031344.cif