Crystallography Open Database

Information card for entry 2023178

2023177 << 2023178 >> 2023179

Preview

Coordinates	2023178.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Benzyl-4-(methylsulfanyl)-3a,7a-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
Formula	C13 H12 N4 S
Calculated formula	C13 H12 N4 S
SMILES	S(c1ncnc2n(ncc12)Cc1ccccc1)C
Title of publication	Crystal structure determination and analyses of Hirshfeld surface, crystal voids, inter-molecular inter-action energies and energy frameworks of 1-benzyl-4-(methyl-sulfan-yl)-3a,7a-di-hydro-1<i>H</i>-pyrazolo-[3,4-<i>d</i>]pyrimidine.
Authors of publication	Mustaphi, Nour El Hoda; Chlouchi, Amina; El Hafi, Mohamed; Mague, Joel T.; Hökelek, Tuncer; El Monfalouti, Hanae; Haoudi, Amal; Mazzah, Ahmed
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	783 - 788
a	12.4617 ± 0.0005 Å
b	7.0766 ± 0.0003 Å
c	13.65 ± 0.0005 Å
α	90°
β	96.085 ± 0.001°
γ	90°
Cell volume	1196.96 ± 0.08 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	0.0498
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293996 (current)	2024-08-07	cif/ Updating files of 2023178 Original log message: Adding full bibliography for 2023178.cif.	2023178.cif
292597	2024-06-26	cif/ Adding structures of 2023178 via cif-deposit CGI script.	2023178.cif