Crystallography Open Database

Information card for entry 2244154

Preview

Coordinates	2244154.cif
Structure factors	2244154.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(4-Oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl)acetic acid
Formula	C7 H6 N4 O3
Calculated formula	C7 H6 N4 O3
SMILES	O=c1[nH]cnc2n(ncc12)CC(=O)O
Title of publication	Crystal structure determination, Hirshfeld surface, crystal void, intermolecular interaction energy analyses, as well as DFT and energy framework calculations of 2-(4-oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl)acetic acid
Authors of publication	Irrou, Ezaddine; Elmachkouri, Younesse Ait; Oubella, Ali; Ouchtak, Hassan; Dalbouha, Samira; Mague, Joel T.; Hökelek, Tuncer; El Ghayati, Lhoussaine; Sebbar, Nada Kheira; Taha, Mohamed Labd
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	9
Pages of publication	953 - 960
a	15.3747 ± 0.0004 Å
b	4.6699 ± 0.0001 Å
c	23.0423 ± 0.0005 Å
α	90°
β	103.122 ± 0.001°
γ	90°
Cell volume	1611.2 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
277533 (current)	2022-09-01	cif/ hkl/ Adding structures of 2244154 via cif-deposit CGI script.	2244154.cif 2244154.hkl