Crystallography Open Database

Information card for entry 7159214

Preview

Coordinates	7159214.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1
Formula	C21 H12 F N S
Calculated formula	C21 H12 F N S
SMILES	S(c1c2ccccc2c2c(c1c1ccc(F)cc1)cccc2)C#N
Title of publication	Synthesis of thiocyanato-containing phenanthrenes and dihydronaphthalenes <i>via</i> Lewis acid-activated tandem electrophilic thiocyanation/carbocyclization of alkynes.
Authors of publication	Gao, Yong; Hua, Ruirui; Yin, Hongquan; Chen, Fu-Xue
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	11
Pages of publication	2417 - 2422
a	11.3845 ± 0.0001 Å
b	16.8992 ± 0.0001 Å
c	8.1309 ± 0.0001 Å
α	90°
β	92.673 ± 0.001°
γ	90°
Cell volume	1562.59 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.0365
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283475 (current)	2023-05-05	cif/ Updating files of 7159214 Original log message: Adding full bibliography for 7159214.cif.	7159214.cif
281261	2023-03-02	cif/ Adding structures of 7159214 via cif-deposit CGI script.	7159214.cif