Crystallography Open Database

Information card for entry 1517948

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Structure parameters

Formula	C29 H20 F2 N2 O
Calculated formula	C29 H20 F2 N2 O
SMILES	Fc1ccc(c2n(c(c(n2)c2ccc(F)cc2)c2ccccc2)CC(=O)c2ccccc2)cc1
Title of publication	A photochemical one-pot three-component synthesis of tetrasubstituted imidazoles.
Authors of publication	Pusch, Stefan; Opatz, Till
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	5430 - 5433
a	10.5974 ± 0.0008 Å
b	8.8771 ± 0.0006 Å
c	11.6962 ± 0.0009 Å
α	90°
β	93.9888 ± 0.0019°
γ	90°
Cell volume	1097.65 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1517948.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.	1517948.cif
127236	2014-11-12	cif/ Updating files of 1517948, 1517949 Original log message: Adding full bibliography for 1517948--1517949.cif.	1517948.cif
125045	2014-10-07	cif/ Adding structures of 1517948 via cif-deposit CGI script.	1517948.cif