Crystallography Open Database

Information card for entry 1511862

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Structure parameters

Formula	C26 H19 Cl N4 O2
Calculated formula	C26 H19 Cl N4 O2
SMILES	CCOC(=O)CNc1c(c2ccccc2Cl)c(c2n1c1c(cc2)ccc2c1nccc2)C#N
Title of publication	Direct solvent-free regioselective construction of pyrrolo[1,2-a][1,10]phenanthrolines based on isocyanide-based multicomponent reactions.
Authors of publication	Li, Ming; Lv, Xiu-Liang; Wen, Li-Rong; Hu, Zhi-Qiang
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	1262 - 1265
a	32.688 ± 0.02 Å
b	7.675 ± 0.004 Å
c	19.377 ± 0.011 Å
α	90°
β	110.19 ± 0.009°
γ	90°
Cell volume	4563 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1569
Residual factor for significantly intense reflections	0.1338
Weighted residual factors for significantly intense reflections	0.318
Weighted residual factors for all reflections included in the refinement	0.3335
Goodness-of-fit parameter for all reflections included in the refinement	1.246
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
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.	1511862.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.	1511862.cif
85759	2013-05-07	cif/ Adding structures of 1511861, 1511862 via cif-deposit CGI script.	1511862.cif