Crystallography Open Database

Information card for entry 1513462

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Structure parameters

Formula	C14 H15 F3 O2
Calculated formula	C14 H15 F3 O2
SMILES	c1([C@@H]2[C@@H](C(F)(F)F)CC(C(=O)O2)(C)C)ccccc1.C1(=O)C(C[C@H]([C@@H](O1)c1ccccc1)C(F)(F)F)(C)C
Title of publication	Highly Regio- and Diastereoselective Synthesis of CF3-Substituted Lactones via Photoredox-Catalyzed Carbolactonization of Alkenoic Acids.
Authors of publication	Yasu, Yusuke; Arai, Yusuke; Tomita, Ren; Koike, Takashi; Akita, Munetaka
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	780 - 783
a	9.664 ± 0.002 Å
b	10.003 ± 0.002 Å
c	14.245 ± 0.003 Å
α	90°
β	109.73 ± 0.003°
γ	90°
Cell volume	1296.2 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513462.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513462.cif
104596	2014-03-11	cif/ Adding structures of 1513462 via cif-deposit CGI script.	1513462.cif