Crystallography Open Database

Information card for entry 2023497

2023496 << 2023497 >> 2023498

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Coordinates	2023497.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
Formula	C11 H11 F O S2
Calculated formula	C11 H11 F O S2
SMILES	S(C(=CC(=O)c1ccc(F)cc1)SC)C
Title of publication	Crystal structure and Hirshfeld-surface analysis of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
Authors of publication	Mohan Kumar, Thaluru M.; Bhaskar, Besagarahally L.; Bhavya, Papegowda; Divakara, Thayamma R.; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	7.6956 ± 0.0003 Å
b	8.6895 ± 0.0004 Å
c	8.9468 ± 0.0004 Å
α	74.633 ± 0.002°
β	83.237 ± 0.002°
γ	73.008 ± 0.002°
Cell volume	551.18 ± 0.04 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
299648 (current)	2025-05-14	cif/ Adding structures of 2023497 via cif-deposit CGI script.	2023497.cif