Crystallography Open Database

Information card for entry 1529862

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Structure parameters

Formula	C25 H22 F N3 O3
Calculated formula	C25 H22 F N3 O3
SMILES	F[C@H]([C@@H](C(=O)NC(C)(C)c1ncccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1.F[C@@H]([C@H](C(=O)NC(C)(C)c1ncccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1
Title of publication	Palladium-Catalyzed Site-Selective Fluorination of Unactivated C(sp(3))-H Bonds.
Authors of publication	Miao, Jinmin; Yang, Ke; Kurek, Martin; Ge, Haibo
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3738 - 3741
a	11.943 ± 0.002 Å
b	12.618 ± 0.003 Å
c	14.512 ± 0.003 Å
α	90°
β	90.2 ± 0.03°
γ	90°
Cell volume	2186.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1521
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529862.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529862.cif
154520	2015-09-05	cif/ Adding structures of 1529862 via cif-deposit CGI script.	1529862.cif