Crystallography Open Database

Information card for entry 4515663

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Structure parameters

Formula	C19 H25 F3 N2 O4
Calculated formula	C19 H25 F3 N2 O4
SMILES	FC(F)(F)[C@@H]1N(c2c([C@H]1NC(=O)OC(C)(C)C)cccc2)C(=O)OC(C)(C)C.FC(F)(F)[C@H]1N(c2c([C@@H]1NC(=O)OC(C)(C)C)cccc2)C(=O)OC(C)(C)C
Title of publication	Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
Authors of publication	Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
Journal of publication	ACS catalysis
Year of publication	2018
Journal volume	8
Journal issue	6
Pages of publication	5032 - 5037
a	14.9198 ± 0.0003 Å
b	13.8571 ± 0.0003 Å
c	9.9498 ± 0.0002 Å
α	90°
β	95.4351 ± 0.0015°
γ	90°
Cell volume	2047.82 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0931
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4515663.cif
225801	2019-11-10	cif/ Adding structures of 4515663 via cif-deposit CGI script.	4515663.cif