Crystallography Open Database

Information card for entry 2108641

Preview

Coordinates	2108641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 F4 N O
Calculated formula	C22 H17 F4 N O
SMILES	Fc1cc(N2C(c3c(F)c(F)ccc3)c3ccc(OC)cc3CC2)cc(F)c1
Title of publication	Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Authors of publication	Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	4
a	11.137 ± 0.0001 Å
b	11.8983 ± 0.0002 Å
c	15.127 Å
α	73.675 ± 0.012°
β	71.73 ± 0.013°
γ	72.936 ± 0.011°
Cell volume	1779.74 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
254276 (current)	2020-07-14	cif/ hkl/ Adding structures of 2108625, 2108626, 2108627, 2108628, 2108629, 2108630, 2108631, 2108632, 2108633, 2108634, 2108635, 2108636, 2108637, 2108638, 2108639, 2108640, 2108641, 2108642, 2108643, 2108644 via cif-deposit CGI script.	2108641.cif