Crystallography Open Database

Information card for entry 4030460

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Structure parameters

Formula	C18 H24 F2 N2 O5
Calculated formula	C18 H24 F2 N2 O5
SMILES	c1(ccccc1)C(=O)C(N(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(F)F
Title of publication	Electrophilic amination of fluoroalkyl groups on azodicarboxylate derivatives.
Authors of publication	Mamone, Marius; Morvan, Estelle; Milcent, Thierry; Ongeri, Sandrine; Crousse, Benoit
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1964 - 1971
a	11.9085 ± 0.0003 Å
b	17.1795 ± 0.0004 Å
c	10.1524 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2077 ± 0.08 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for all reflections	0.0723
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.0069
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030460.cif
178483	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04.	4030460.cif
132929	2015-03-04	cif/ Updating files of 4030460 Original log message: Adding full bibliography for 4030460.cif.	4030460.cif
129908	2015-01-17	cif/ Adding structures of 4030460 via cif-deposit CGI script.	4030460.cif