Crystallography Open Database

Information card for entry 4021744

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Structure parameters

Formula	C21 H10 F6 O4
Calculated formula	C21 H10 F6 O4
SMILES	FC(F)(F)[C@]12Oc3c(C=C2C(=O)C2=Cc4c(O[C@]2(O1)C(F)(F)F)cccc4)cccc3.FC(F)(F)[C@@]12Oc3c(C=C2C(=O)C2=Cc4c(O[C@@]2(O1)C(F)(F)F)cccc4)cccc3
Title of publication	Reaction of Polyhaloalkyl-Substituted Chromones, Pyrones, and Furanones with Salicylaldehydes as a Direct Route to Fused 2H-Chromenes
Authors of publication	Vyacheslav Ya. Sosnovskikh; Vladislav Yu. Korotaev; Dmitry L. Chizhov; Igor B. Kutyashev; Danil S. Yachevskii; Olga N. Kazheva; Oleg A. Dyachenko; Valery N. Charushin
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	4538 - 4543
a	7.912 ± 0.002 Å
b	9.492 ± 0.001 Å
c	12.597 ± 0.002 Å
α	102.24 ± 0.01°
β	99.95 ± 0.02°
γ	96.12 ± 0.02°
Cell volume	900.5 ± 0.3 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	0.0397
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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