Crystallography Open Database

Information card for entry 2022950

2022949 << 2022950 >> 2022951

Preview

Coordinates	2022950.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Amino-1-(prop-2-yn-1-yl)pyrimidin-2(1<i>H</i>)-one
Formula	C7 H7 N3 O
Calculated formula	C7 H7 N3 O
Title of publication	Crystal structure, Hirshfeld surface analysis, intermolecular interaction energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one
Authors of publication	Lahyaoui, Mouad; Haoudi, Amal; Kartah, Badr Eddine; Mazzah, Ahmed; Hökelek, Tuncer; Mague, Joel T.; Kandri Rodi, Youssef; Sebbar, Nada Kheira
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	12
Pages of publication	1183 - 1189
a	5.3864 ± 0.0006 Å
b	18.013 ± 0.002 Å
c	7.0112 ± 0.0008 Å
α	90°
β	96.288 ± 0.004°
γ	90°
Cell volume	676.17 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0452
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1133
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
288949 (current)	2024-01-07	cif/ Updating files of 2022950 Original log message: Adding full bibliography for 2022950.cif.	2022950.cif
287721	2023-11-22	cif/ hkl/ Adding structures of 2022950 via cif-deposit CGI script.	2022950.cif