Crystallography Open Database

Information card for entry 2023423

2023422 << 2023423 >> 2023424

Preview

Coordinates	2023423.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)-4<i>H</i>-pyran-3-carboxylate
Formula	C17 H15 N3 O7
Calculated formula	C17 H15 N3 O7
Title of publication	Crystal structure and Hirshfeld surface analyses, inter-molecular inter-action energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-meth-oxy-2-oxoeth-yl)-4-(4-nitro-phen-yl)-4<i>H</i>-pyran-3-carboxyl-ate.
Authors of publication	Naghiyev, Farid N.; Hökelek, Tuncer; Khrustalev, Victor N.; Mamedov, Huseyn M.; Belay, Alebel N.; Ashurov, Jamshid; Mamedov, Ibrahim G.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 4
Pages of publication	296 - 302
a	10.27958 ± 0.00005 Å
b	11.1877 ± 0.00006 Å
c	15.09983 ± 0.00008 Å
α	90°
β	105.676 ± 0.0005°
γ	90°
Cell volume	1671.96 ± 0.016 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0316
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
299520 (current)	2025-05-03	cif/ Updating files of 2023423 Original log message: Adding full bibliography for 2023423.cif.	2023423.cif
298402	2025-03-12	cif/ Adding structures of 2023423 via cif-deposit CGI script.	2023423.cif