Crystallography Open Database

Information card for entry 7158350

Preview

Coordinates	7158350.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5aa
Formula	C11 H9 F3 N2 O S
Calculated formula	C11 H9 F3 N2 O S
SMILES	S1(=O)(=NC=CC(=N1)C(F)(F)F)c1ccc(C)cc1
Title of publication	Synthesis of trifluoromethyl-substituted 1,2,6-thiadiazine 1-oxides from sulfonimidamides under mechanochemical conditions.
Authors of publication	Thomas Passia, Marco; Schöbel, Jan-Hendrik; Julian Lentelink, Niklas; Truong, Khai-Nghi; Rissanen, Kari; Bolm, Carsten
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	43
Pages of publication	9470 - 9475
a	8.3925 ± 0.0006 Å
b	11.705 ± 0.0009 Å
c	23.1584 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2274.9 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.137
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
271216 (current)	2021-12-07	cif/ Updating files of 7158350, 7158351 Original log message: Adding full bibliography for 7158350--7158351.cif.	7158350.cif
270141	2021-10-29	cif/ Adding structures of 7158350, 7158351 via cif-deposit CGI script.	7158350.cif