Crystallography Open Database

Information card for entry 4035897

Preview

Coordinates	4035897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 Cl N2 O2
Calculated formula	C9 H7 Cl N2 O2
SMILES	Clc1cc(N(=O)=O)c(NCC#C)cc1
Title of publication	Regioselective Nitration of N-Alkyl Anilines using tert-Butyl Nitrite under Mild Condition.
Authors of publication	Chaudhary, Priyanka; Gupta, Surabhi; Muniyappan, Nalluchamy; Sabiah, Shahulhameed; Kandasamy, Jeyakumar
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	104 - 119
a	6.1027 ± 0.0005 Å
b	8.5357 ± 0.0009 Å
c	10.175 ± 0.0011 Å
α	112.463 ± 0.01°
β	95.209 ± 0.009°
γ	99.616 ± 0.008°
Cell volume	475.92 ± 0.09 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227297 (current)	2019-11-11	cif/ Adding structures of 4035896, 4035897 via cif-deposit CGI script.	4035897.cif