Crystallography Open Database

Information card for entry 7158351

Preview

Coordinates	7158351.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8
Formula	C11 H8 Br F3 N2 O S
Calculated formula	C11 H8 Br F3 N2 O S
SMILES	BrC1=CN=S(=O)(N=C1C(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	7.6104 ± 0.0012 Å
b	7.8056 ± 0.0014 Å
c	12.0015 ± 0.0019 Å
α	90.867 ± 0.002°
β	102.061 ± 0.002°
γ	115.696 ± 0.003°
Cell volume	623.71 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	7158351.cif
270141	2021-10-29	cif/ Adding structures of 7158350, 7158351 via cif-deposit CGI script.	7158351.cif