Crystallography Open Database

Information card for entry 8106878

Preview

Coordinates	8106878.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	butyl-2-(3,5-dimethyl-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)benzoate
Formula	C16 H20 N2 O4 S
Calculated formula	C16 H20 N2 O4 S
Title of publication	Crystal structure of butyl 2-(3,5-dimethyl-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)benzoate, C16H20N2O4S
Authors of publication	Bhatt, Nilay; Samipillai, Marivel; Bhatt, Pralav; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E.M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	373 - 374
a	9.229 ± 0.002 Å
b	16.995 ± 0.004 Å
c	11.084 ± 0.003 Å
α	90°
β	99.985 ± 0.011°
γ	90°
Cell volume	1712.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
281735 (current)	2023-03-08	cif/ Adding structures of 8106878 via cif-deposit CGI script.	8106878.cif