Crystallography Open Database

Information card for entry 7158456

Preview

Coordinates	7158456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 F3 N O3.5 S2
Calculated formula	C25 H23 F3 N O3.5 S2
Title of publication	Microwave-assisted palladium catalysed C-H acylation with aldehydes: synthesis and diversification of 3-acylthiophenes.
Authors of publication	Santiago, Carlos; Jiménez-Aberasturi, Xabier; Leicea, Eztizen; Lete, Marta G.; Sotomayor, Nuria; Lete, Esther
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	4
Pages of publication	852 - 861
a	9.1139 ± 0.001 Å
b	11.7059 ± 0.0012 Å
c	12.6851 ± 0.0014 Å
α	109.356 ± 0.009°
β	100.318 ± 0.009°
γ	106.611 ± 0.009°
Cell volume	1166.1 ± 0.3 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
272764 (current)	2022-02-04	cif/ Updating files of 7158456 Original log message: Adding full bibliography for 7158456.cif.	7158456.cif
271598	2021-12-23	cif/ Adding structures of 7158456 via cif-deposit CGI script.	7158456.cif