Crystallography Open Database

Information card for entry 7240963

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Structure parameters

Formula	C15 H13 F3 N2 O2 S
Calculated formula	C15 H13 F3 N2 O2 S
SMILES	C1(=O)c2ccccc2C(=O)N1CCCC(CC(F)(F)F)SC#N
Title of publication	Visible-light-promoted photocatalyst- and additive-free intermolecular trifluoromethyl-thio(seleno)cyanation of alkenes
Authors of publication	Nadiveedhi, Maheshwara Reddy; Cirandur, Suresh Reddy; Akondi, Srirama Murthy
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	17
Pages of publication	5589 - 5593
a	12.0991 ± 0.0002 Å
b	12.9247 ± 0.0002 Å
c	10.4969 ± 0.0002 Å
α	90°
β	100.474 ± 0.0007°
γ	90°
Cell volume	1614.13 ± 0.05 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0924
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240963.cif
257591	2020-10-06	cif/ Updating files of 7240963 Original log message: Adding full bibliography for 7240963.cif.	7240963.cif
256122	2020-09-06	cif/ Updating files of 7240963 Original log message: Adding full bibliography for 7240963.cif.	7240963.cif
254641	2020-07-29	cif/ Adding structures of 7240963 via cif-deposit CGI script.	7240963.cif