Crystallography Open Database

Information card for entry 4027080

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Structure parameters

Formula	C18 H12 F3 N O
Calculated formula	C18 H12 F3 N O
SMILES	FC(F)(F)c1n2c3ccc(OC)cc3cc2c2ccccc2c1
Title of publication	Palladium and Copper Cocatalyzed Tandem N-H/C-H Bond Functionalization: Synthesis of CF3-Containing Indolo- and Pyrrolo[2,1-a]isoquinolines
Authors of publication	Lei-Lei Sun; Zhi-Yong Liao; Ri-Yuan Tang; Chen-Liang Deng; Xing-Guo Zhang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2850 - 2856
a	8.2933 ± 0.0007 Å
b	10.0821 ± 0.0009 Å
c	17.0581 ± 0.0013 Å
α	90°
β	99.641 ± 0.002°
γ	90°
Cell volume	1406.1 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.056
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027080.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027080.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027080.cif
81148	2013-04-14	cif/ Adding structures of 4027080 via cif-deposit CGI script.	4027080.cif