Crystallography Open Database

Information card for entry 4026856

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Structure parameters

Formula	C22 H15 Cl N2
Calculated formula	C22 H15 Cl N2
SMILES	c12ccccc1c1c(n2C)nc2c(cc(cc2)Cl)c1c1ccccc1
Title of publication	One-Pot Access to Indolo[2,3-b]quinolines by Electrophile-Triggered Cross-Amination/Friedel-Crafts Alkylation of Indoles with 1-(2-Tosylaminophenyl)ketones
Authors of publication	Shaukat Ali; Ying-Xiu Li; Saeed Anwar; Fang Yang; Zi-Sheng Chen; Yong-Min Liang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	424 - 431
a	10.668 ± 0.01 Å
b	7.081 ± 0.007 Å
c	22.36 ± 0.02 Å
α	90°
β	93.847 ± 0.013°
γ	90°
Cell volume	1685 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1266
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.2213
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4026856.cif
178447	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 4/02/68.	4026856.cif
80910	2013-04-11	cif/ Adding structures of 4026856 via cif-deposit CGI script.	4026856.cif