Crystallography Open Database

Information card for entry 4027607

Preview

Structure parameters

Formula	C24 H18 F N
Calculated formula	C24 H18 F N
SMILES	c12ccc(cc1c(c(c1c2n(c2c1cccc2)C)C)c1ccccc1)F
Title of publication	Palladium(II)-Catalyzed Tandem Cyclization/C-H Functionalization of Alkynes for the Synthesis of Functionalized Indoles
Authors of publication	Xiao-Feng Xia; Ning Wang; Lu-Lu Zhang; Xian-Rong Song; Xue-Yuan Liu; Yong-Min Liang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9163 - 9170
a	16.843 ± 0.008 Å
b	18.307 ± 0.009 Å
c	11.541 ± 0.006 Å
α	90°
β	105.894 ± 0.005°
γ	90°
Cell volume	3423 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
201982 (current)	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.	4027607.cif
178455	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 4/02/76.	4027607.cif
81692	2013-04-16	cif/ Adding structures of 4027607 via cif-deposit CGI script.	4027607.cif