Crystallography Open Database

Information card for entry 1570249

Preview

Coordinates	1570249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O3
Calculated formula	C15 H12 N2 O3
SMILES	O=C1c2c(c3nnc(c(c13)C(=O)OCC)C)cccc2
Title of publication	4-Methyl/Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-ones Synthesis: Mechanistic Pathway Study and Single-Crystal X-ray Analysis of the Intermediates
Authors of publication	Sarhan, Ahmed A. M.; Haukka, Matti; Barakat, Assem; Soliman, Saied M.; Boraei, Ahmed T. A.; Sopaih, Manar; Salama, Eid E.
Journal of publication	Crystals
Year of publication	2023
Journal volume	13
Journal issue	11
Pages of publication	1537
a	15.34 ± 0.0004 Å
b	5.0292 ± 0.0001 Å
c	16.7042 ± 0.0004 Å
α	90°
β	100.545 ± 0.002°
γ	90°
Cell volume	1266.93 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0382
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
287435 (current)	2023-11-06	cif/ Adding structures of 1570249 via cif-deposit CGI script.	1570249.cif