Crystallography Open Database

Information card for entry 2022707

2022706 << 2022707 >> 2022708

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Structure parameters

Chemical name	<i>rac</i>-5-(1,2-Dibromo-2-phenylethyl)-1,3,4-oxathiazol-2-one
Formula	C10 H7 Br2 N O2 S
Calculated formula	C10 H7 Br2 N O2 S
Title of publication	Synthesis and crystal structures of halogenated oxathiazolones and an unexpected propanamide.
Authors of publication	George, Tanner; McWilliams, Samantha W.; Masuda, Jason D.; Schriver, Melbourne J.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	125 - 132
a	7.1195 ± 0.0002 Å
b	16.4402 ± 0.0005 Å
c	9.7821 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1144.96 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0172
Residual factor for significantly intense reflections	0.0157
Weighted residual factors for significantly intense reflections	0.0356
Weighted residual factors for all reflections included in the refinement	0.036
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
283574 (current)	2023-05-06	cif/ Updating files of 2022705, 2022706, 2022707 Original log message: Adding full bibliography for 2022705--2022707.cif.	2022707.cif 2022707.hkl
281909	2023-03-16	cif/ hkl/ Adding structures of 2022705, 2022706, 2022707 via cif-deposit CGI script.	2022707.cif 2022707.hkl