Crystallography Open Database

Information card for entry 1547165

Preview

Coordinates	1547165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19.5 F3 N2 O1.25
Calculated formula	C25 H19.5 F3 N2 O1.25
SMILES	FC(F)(F)C1(Oc2n(C=N1)c1c(c2c2ccccc2)cccc1)c1ccc(cc1)C.O(CC)CC
Title of publication	Chemoselective Double Annulation of Two Different Isocyanides: Rapid Access to Trifluoromethylated Indole-Fused Heterocycles.
Authors of publication	Gao, Yuelei; Hu, Zhongyan; Dong, Jinhuan; Liu, Jun; Xu, Xianxiu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5292 - 5295
a	10.3304 ± 0.0012 Å
b	17.89 ± 0.002 Å
c	23.784 ± 0.003 Å
α	96.034 ± 0.005°
β	99.172 ± 0.005°
γ	99.186 ± 0.005°
Cell volume	4245.1 ± 0.9 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 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	0.1776
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.2102
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1547165.cif
202793	2017-11-07	cif/ Updating files of 1547165 Original log message: Adding full bibliography for 1547165.cif.	1547165.cif
200858	2017-09-14	cif/ Adding structures of 1547165 via cif-deposit CGI script.	1547165.cif