Crystallography Open Database

Information card for entry 4513796

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Structure parameters

Formula	C20 H16 F N3 O
Calculated formula	C20 H16 F N3 O
SMILES	c1ccc(c(c2cccc3c2N(C(=O)N3C)c2ccc(cc2)F)n1)C
Title of publication	Efficient Benzimidazolidinone Synthesis via Rhodium-Catalyzed Double-Decarbonylative C-C Activation/Cycloaddition between Isatins and Isocyanates.
Authors of publication	Zeng, Rong; Chen, Peng-Hao; Dong, Guangbin
Journal of publication	ACS catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	969 - 973
a	13.206 ± 0.005 Å
b	7.219 ± 0.002 Å
c	17.366 ± 0.006 Å
α	90°
β	102.062 ± 0.004°
γ	90°
Cell volume	1619 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0481
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513796.cif
187876	2016-11-06	cif/ Updating files of 4513795, 4513796 Original log message: Adding full bibliography for 4513795--4513796.cif.	4513796.cif
177383	2016-03-04	cif/ Updating files of 4513795, 4513796 Original log message: Adding full bibliography for 4513795--4513796.cif.	4513796.cif
174353	2016-01-12	cif/ Adding structures of 4513796 via cif-deposit CGI script.	4513796.cif