Crystallography Open Database

Information card for entry 7247700

Preview

Coordinates	7247700.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-[(4-Tertbutylphenylmethyl)sulfanyl]-5-(phenyl)-1,3,4-oxadiazole
Formula	C19 H20 N2 O S
Calculated formula	C19 H20 N2 O S
Title of publication	Crystal engineering with 1,3,4-oxadiazole derivatives: on the importance of CH⋯N and CH⋯π interactions
Authors of publication	Ahmed, Muhammad Naeem; Akhtar, Maheen; Andleeb, Hina; Bashir, Muhammad Adnan; Ibrahim, Mahmoud A. A.; Sidhom, Peter A.; Arshad, Ifzan; Tahir, Muhammad Nawaz; Gil, Diego M.; Gomila, Rosa M.; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	48
Pages of publication	6710 - 6718
a	10.5007 ± 0.0001 Å
b	19.5547 ± 0.0002 Å
c	8.6349 ± 0.0001 Å
α	90°
β	97.941 ± 0.001°
γ	90°
Cell volume	1756.07 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0435
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288800 (current)	2024-01-06	cif/ Updating files of 7247700, 7247701 Original log message: Adding full bibliography for 7247700--7247701.cif.	7247700.cif
287527	2023-11-11	cif/ Adding structures of 7247700, 7247701 via cif-deposit CGI script.	7247700.cif