Crystallography Open Database

Information card for entry 1546614

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Structure parameters

Formula	C18 H14 F2 O2
Calculated formula	C18 H14 F2 O2
SMILES	c1ccccc1C1CC(F)(F)C(=C1C(=O)c1ccccc1)O
Title of publication	Me3SiCF2Br-Self-Assisted Domino Reaction: Catalytic Synthesis of α,α-Difluorocyclopentanones from Methylvinylketones.
Authors of publication	Chang, Jian; Xu, Cong; Gao, Jie; Gao, Fengyun; Zhu, Dongsheng; Wang, Mang
Journal of publication	Organic letters
Year of publication	2017
a	6.572 ± 0.005 Å
b	9.09 ± 0.005 Å
c	12.884 ± 0.005 Å
α	77.172 ± 0.005°
β	75.946 ± 0.005°
γ	79.191 ± 0.005°
Cell volume	720.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546614.cif
199001	2017-07-25	cif/ Adding structures of 1546614 via cif-deposit CGI script.	1546614.cif