Crystallography Open Database

Information card for entry 7061978

7061977 << 7061978 >> 7061979

Preview

Coordinates	7061978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 N3 O
Calculated formula	C13 H7 N3 O
SMILES	O=C1c2c(NC=C1C=C(C#N)C#N)cccc2
Title of publication	Microwave-assisted catalyst-free multicomponent one-pot green synthesis of highly functionalized aminocyanopyridines and (4-hydroxy)quinolines in aqueous medium and its in silico studies
Authors of publication	Kumar, Loveneesh; Verma, Nishant; Kumar, Neeraj; Sehrawat, Hitesh; Kumar, Rupesh; Chandra, Ramesh
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	43
Pages of publication	20580 - 20591
a	6.6879 ± 0.0007 Å
b	8.0843 ± 0.0009 Å
c	9.8873 ± 0.0011 Å
α	93.253 ± 0.004°
β	106.352 ± 0.004°
γ	100.812 ± 0.004°
Cell volume	500.43 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1003
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
280188 (current)	2023-01-06	cif/ Updating files of 7061978 Original log message: Adding full bibliography for 7061978.cif.	7061978.cif
278635	2022-10-19	cif/ Adding structures of 7061978 via cif-deposit CGI script.	7061978.cif