Crystallography Open Database

Information card for entry 4026937

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Structure parameters

Formula	C14 H13 F O3
Calculated formula	C14 H13 F O3
SMILES	C1([C@@H]2CC[C@H]1[C@]13[C@H]4C[C@@H]([C@]21C(=O)OC3=O)C=C4)F.C1([C@H]2CC[C@@H]1[C@@]13[C@@H]4C[C@H]([C@@]21C(=O)OC3=O)C=C4)F
Title of publication	Interaction of a C-F Bond with the π-System of a C=C Bond or "Head On" with a Proximate C-H Bond
Authors of publication	Michael T. Scerba; Steven Bloom; Nathan Haselton; Maxime Siegler; Jake Jaffe; Thomas Lectka
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1605 - 1609
a	11.8147 ± 0.0003 Å
b	13.0024 ± 0.0003 Å
c	14.156 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2174.64 ± 0.09 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026937.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026937.cif
81001	2013-04-12	cif/ Adding structures of 4026937 via cif-deposit CGI script.	4026937.cif