Crystallography Open Database

Information card for entry 7158112

Preview

Coordinates	7158112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 F5 N O4 S
Calculated formula	C10 H16 F5 N O4 S
Title of publication	Synthesis and [3,3]-sigmatropic rearrangements of 5-(pentafluorosulfanyl)-pent-3-en-2-ol, its homologues, and trifluoromethyl analogues.
Authors of publication	Dudziński, Piotr; Husstedt, Wibke S.; Matsnev, Andrej V.; Thrasher, Joseph S.; Haufe, Günter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	25
Pages of publication	5607 - 5623
a	13.4208 ± 0.0012 Å
b	26.557 ± 0.002 Å
c	8.6349 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3077.6 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267239 (current)	2021-07-05	cif/ Updating files of 7158112 Original log message: Adding full bibliography for 7158112.cif.	7158112.cif
265699	2021-06-03	cif/ Adding structures of 7158112 via cif-deposit CGI script.	7158112.cif