Crystallography Open Database

Information card for entry 1518989

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Structure parameters

Formula	C19 H12 Cl2 N2
Calculated formula	C19 H12 Cl2 N2
SMILES	Clc1ccc(c2n(c3ncccc3)c3c(cccc3)c2)cc1Cl
Title of publication	Ruthenium-catalyzed heteroatom-directed regioselective C-h arylation of indoles using a removable tether.
Authors of publication	Tiwari, Virendra Kumar; Kamal, Neha; Kapur, Manmohan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	1766 - 1769
a	12.7382 ± 0.0007 Å
b	11.0562 ± 0.0007 Å
c	12.4976 ± 0.0008 Å
α	90°
β	112.701 ± 0.002°
γ	90°
Cell volume	1623.76 ± 0.17 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
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	0.0945
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518989.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518989.cif
134709	2015-04-04	cif/ Adding structures of 1518989 via cif-deposit CGI script.	1518989.cif