Crystallography Open Database

Information card for entry 1568659

Preview

Coordinates	1568659.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Methyl-2-(methylsulfanyl)-5,5-diphenyl-3,5-dihydro-4<i>H</i>-imidazol-4-one
Formula	C17 H16 N2 O S
Calculated formula	C17 H16 N2 O S
SMILES	S(C1=NC(C(=O)N1C)(c1ccccc1)c1ccccc1)C
Title of publication	3-Methyl-2-(methylsulfanyl)-5,5-diphenyl-3,5-dihydro-4<i>H</i>-imidazol-4-one
Authors of publication	El Moutaouakil Ala Allah, Abderrazzak; Guerrab, Walid; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	3
Pages of publication	x230208
a	8.4129 ± 0.0001 Å
b	22.9217 ± 0.0004 Å
c	8.6719 ± 0.0001 Å
α	90°
β	117.417 ± 0.001°
γ	90°
Cell volume	1484.44 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0322
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
281869 (current)	2023-03-14	cif/ Adding structures of 1568659 via cif-deposit CGI script.	1568659.cif