Crystallography Open Database

Information card for entry 7243650

Preview

Coordinates	7243650.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bixafen
Formula	C18 H12 Cl2 F3 N3 O
Calculated formula	C18 H12 Cl2 F3 N3 O
SMILES	C(=O)(Nc1c(cc(cc1)F)c1cc(c(cc1)Cl)Cl)c1c(nn(c1)C)C(F)F
Title of publication	Pd-Catalysed Suzuki‒Miyaura cross-coupling of aryl chlorides at low catalyst loadings in water for the synthesis of industrially important fungicides
Authors of publication	Orecchia, Patrizio; Petkova, Desislava Slavcheva; Goetz, Roland; Rominger, Frank; Hashmi, A. Stephen K.; Schaub, Thomas
Journal of publication	Green Chemistry
Year of publication	2021
a	11.8929 ± 0.0007 Å
b	18.0476 ± 0.0011 Å
c	8.6239 ± 0.0005 Å
α	90°
β	110.092 ± 0.0015°
γ	90°
Cell volume	1738.37 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0968
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
269414 (current)	2021-10-01	cif/ Adding structures of 7243648, 7243649, 7243650 via cif-deposit CGI script.	7243650.cif