Crystallography Open Database

Information card for entry 2311469

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Coordinates	2311469.cif
Original IUCr paper	HTML

Structure parameters

Common name	Benzyl(benzylidene)azane oxide peroxosolvate
Chemical name	(<i>Z</i>)-<i>N</i>-Benzylidene-1-phenylmethanamine oxide hydrogen peroxide monosolvate
Formula	C14 H15 N O3
Calculated formula	C14 H15 N O3
SMILES	OO.O=N(/Cc1ccccc1)=C\c1ccccc1
Title of publication	Crystal structure of (<i>Z</i>)-<i>N</i>-benzyl-idene-1-phenyl-methanamine oxide hydrogen peroxide monosolvate.
Authors of publication	Churakov, Andrei V.; Prikhodchenko, Petr V.; Medvedev, Alexander G.; Mikhaylov, Alexey A.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1666 - 1669
a	21.802 ± 0.015 Å
b	4.597 ± 0.003 Å
c	12.742 ± 0.009 Å
α	90°
β	97.598 ± 0.011°
γ	90°
Cell volume	1265.8 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1624
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.2182
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
245906 (current)	2019-12-25	cif/ Adding structures of 2311469 via cif-deposit CGI script.	2311469.cif