Crystallography Open Database

Information card for entry 2022951

2022950 << 2022951 >> 2022952

Preview

Coordinates	2022951.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(Cyclohexylmethyl)-7-nitro-5-(trifluoromethyl)benzo[<i>d</i>]isothiazol-3(2<i>H</i>)-one
Formula	C15 H15 F3 N2 O3 S
Calculated formula	C15 H15 F3 N2 O3 S
Title of publication	Crystal structure and antimycobacterial evaluation of 2-(cyclohexylmethyl)-7-nitro-5-(trifluoromethyl)benzo[d]isothiazol-3(2H)-one
Authors of publication	Richter, Adrian; Goddard, Richard; Imming, Peter; Seidel, Rüdiger W.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	12
Pages of publication	1194 - 1198
a	21.9709 ± 0.0015 Å
b	5.1271 ± 0.0004 Å
c	27.022 ± 0.002 Å
α	90°
β	93.633 ± 0.004°
γ	90°
Cell volume	3037.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
287918 (current)	2023-12-01	cif/ hkl/ Adding structures of 2022951 via cif-deposit CGI script.	2022951.cif