Crystallography Open Database

Information card for entry 7158125

Preview

Coordinates	7158125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 F N O2 S
Calculated formula	C10 H8 F N O2 S
SMILES	FS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccccc1.FS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccccc1
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	7.752 ± 0.0006 Å
b	23.836 ± 0.0019 Å
c	5.6189 ± 0.0005 Å
α	90°
β	97.925 ± 0.002°
γ	90°
Cell volume	1028.33 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.16
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	7158125.cif
266410	2021-06-12	cif/ Adding structures of 7158124, 7158125 via cif-deposit CGI script.	7158125.cif