Crystallography Open Database

Information card for entry 1511861

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Structure parameters

Formula	C29 H26 N4 O
Calculated formula	C29 H26 N4 O
SMILES	O(c1ccc(c2c(c3n(c4c(ccc5cccnc45)cc3)c2NC2CCCCC2)C#N)cc1)C
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	18.44 ± 0.004 Å
b	7.7752 ± 0.0013 Å
c	18.306 ± 0.004 Å
α	90°
β	119.204 ± 0.003°
γ	90°
Cell volume	2291 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0896
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.182
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.	1511861.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.	1511861.cif
85759	2013-05-07	cif/ Adding structures of 1511861, 1511862 via cif-deposit CGI script.	1511861.cif