Crystallography Open Database

Information card for entry 7245973

Preview

Coordinates	7245973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H13 N O2 S
Calculated formula	C22 H13 N O2 S
SMILES	O=C1C=CC2(c3c(cccc3)C(=O)C(=C2c2ccccc2)SC#N)C=C1
Title of publication	Photo-induced spirocyclization of biaryl ynones with ammonium thiocyanate: access to thiocyanate-featured spiro[5,5]trienones
Authors of publication	Chen, Shiliu; Yan, Qinqin; Fan, Jie; Guo, Changyou; Li, Lijun; Liu, Zhong-Quan; Li, Zejiang
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	1
Pages of publication	153 - 160
a	11.7823 ± 0.0009 Å
b	17.2564 ± 0.0012 Å
c	8.5563 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1739.7 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
281472 (current)	2023-03-04	cif/ Updating files of 7245973 Original log message: Adding full bibliography for 7245973.cif.	7245973.cif
279750	2022-12-07	cif/ Adding structures of 7245973 via cif-deposit CGI script.	7245973.cif