Crystallography Open Database

Information card for entry 1553129

Preview

Structure parameters

Formula	C16 H25 F O2
Calculated formula	C16 H25 F O2
SMILES	F[C@@H]1C[C@@]2([C@H]3CC(=O)O[C@@]3(CC[C@H]2C(C1)(C)C)C)C
Title of publication	Transition-metal free oxidative aliphatic C–H fluorination
Authors of publication	Zhang, Xiaofei; Guo, Shuo; Tang, Pingping
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	7
Pages of publication	806
a	5.9958 ± 0.0012 Å
b	13.644 ± 0.003 Å
c	17.789 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1455.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553129.cif
233621	2019-11-23	cif/ Adding structures of 1553129, 1553130 via cif-deposit CGI script.	1553129.cif