Crystallography Open Database

Information card for entry 7224113

Preview

Coordinates	7224113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O2
Calculated formula	C14 H14 N2 O2
SMILES	COc1ccc(cc1)CN(c1ccccc1)N=O
Title of publication	An efficient synthesis of N-nitrosamines under solvent, metal and acid free conditions using tert-butyl nitrite
Authors of publication	Chaudhary, Priyanka; Gupta, Surabhi; Muniyappan, Nalluchamy; Sabiah, Shahulhameed; Kandasamy, Jeyakumar
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	2323
a	7.5292 ± 0.0005 Å
b	5.7936 ± 0.0003 Å
c	13.9668 ± 0.0009 Å
α	90°
β	93.766 ± 0.004°
γ	90°
Cell volume	607.93 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0712
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
182762 (current)	2016-05-06	cif/ Updating files of 7224113 Original log message: Adding full bibliography for 7224113.cif.	7224113.cif
175451	2016-02-03	cif/ Adding structures of 7224113 via cif-deposit CGI script.	7224113.cif