Crystallography Open Database

Information card for entry 7158124

Preview

Coordinates	7158124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 F N O2 S
Calculated formula	C16 H12 F N O2 S
SMILES	FS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(cc1)c1ccccc1.FS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1ccc(cc1)c1ccccc1
Title of publication	A general approach to nitrile- and sulfonyl fluoride-substituted cyclopropanes.
Authors of publication	Zhang, Zai-Wei; Rakesh, K. P.; Liu, Jing; Qin, Hua-Li; Tang, Haolin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	27
Pages of publication	6021 - 6024
a	6.4301 ± 0.0005 Å
b	7.7504 ± 0.0006 Å
c	14.974 ± 0.0012 Å
α	95.348 ± 0.002°
β	100.866 ± 0.003°
γ	105.796 ± 0.003°
Cell volume	696.89 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1269
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.211
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
268918 (current)	2021-09-06	cif/ Updating files of 7158124, 7158125 Original log message: Adding full bibliography for 7158124--7158125.cif.	7158124.cif
266410	2021-06-12	cif/ Adding structures of 7158124, 7158125 via cif-deposit CGI script.	7158124.cif